(5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C128H154N26O13S6 — CID 157070634

About (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 157070634) has the molecular formula C128H154N26O13S6 and a molecular weight of 2457.21 g/mol. Its IUPAC name is (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 157070634
• Molecular Formula: C128H154N26O13S6
• Molecular Weight: 2457.21 g/mol
• Exact Mass: 2455.05
• IUPAC Name: (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCCNC4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCN4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCCCC4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccc(N5CCOCC5)cc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4cccnc4)CC3)n2)S1
• InChI: InChI=1S/C25H29N5O3S.C23H31N3O2S.C21H28N4O2S.2C20H21N5O2S.C19H24N4O2S/c31-22-16-24(32)34-23(22)15-20-5-8-26-25(28-20)30-9-6-18(7-10-30)17-27-19-1-3-21(4-2-19)29-11-13-33-14-12-29;27-20-16-22(28)29-21(20)15-19-9-12-24-23(25-19)26-13-10-18(11-14-26)8-4-7-17-5-2-1-3-6-17;26-18-11-21(27)28-19(18)10-17-5-7-23-20(24-17)9-15-4-2-8-25(13-15)14-16-3-1-6-22-12-16;26-17-11-19(27)28-18(17)10-15-3-7-22-20(24-15)25-8-4-14(5-9-25)12-23-16-2-1-6-21-13-16;26-16-12-19(27)28-17(16)11-15-4-8-22-20(24-15)25-9-5-14(6-10-25)13-23-18-3-1-2-7-21-18;24-16-10-19(25)26-17(16)9-14-3-6-21-18(22-14)8-13-2-1-7-23(11-13)12-15-4-5-20-15/h1-5,8,15,18,27H,6-7,9-14,16-17H2;9,12,15,17-18H,1-8,10-11,13-14,16H2;5,7,10,15-16,22H,1-4,6,8-9,11-14H2;1-3,6-7,10,13-14,23H,4-5,8-9,11-12H2;1-4,7-8,11,14H,5-6,9-10,12-13H2,(H,21,23);3,6,9,13,15,20H,1-2,4-5,7-8,10-12H2/b23-15-;21-15-;19-10-;18-10-;17-11-;17-9-/t;;15-,16?;;;13-,15?/m..1..1/s1
• InChIKey: ACJSDKLHMGEZNL-HSUXJFGWSA-N
• XLogP: 17.75
• TPSA: 477.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 32
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2457.21
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 157070634) is (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCCNC4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCN4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCCCC4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccc(N5CCOCC5)cc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4cccnc4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is ACJSDKLHMGEZNL-HSUXJFGWSA-N. The full InChI is InChI=1S/C25H29N5O3S.C23H31N3O2S.C21H28N4O2S.2C20H21N5O2S.C19H24N4O2S/c31-22-16-24(32)34-23(22)15-20-5-8-26-25(28-20)30-9-6-18(7-10-30)17-27-19-1-3-21(4-2-19)29-11-13-33-14-12-29;27-20-16-22(28)29-21(20)15-19-9-12-24-23(25-19)26-13-10-18(11-14-26)8-4-7-17-5-2-1-3-6-17;26-18-11-21(27)28-19(18)10-17-5-7-23-20(24-17)9-15-4-2-8-25(13-15)14-16-3-1-6-22-12-16;26-17-11-19(27)28-18(17)10-15-3-7-22-20(24-15)25-8-4-14(5-9-25)12-23-16-2-1-6-21-13-16;26-16-12-19(27)28-17(16)11-15-4-8-22-20(24-15)25-9-5-14(6-10-25)13-23-18-3-1-2-7-21-18;24-16-10-19(25)26-17(16)9-14-3-6-21-18(22-14)8-13-2-1-7-23(11-13)12-15-4-5-20-15/h1-5,8,15,18,27H,6-7,9-14,16-17H2;9,12,15,17-18H,1-8,10-11,13-14,16H2;5,7,10,15-16,22H,1-4,6,8-9,11-14H2;1-3,6-7,10,13-14,23H,4-5,8-9,11-12H2;1-4,7-8,11,14H,5-6,9-10,12-13H2,(H,21,23);3,6,9,13,15,20H,1-2,4-5,7-8,10-12H2/b23-15-;21-15-;19-10-;18-10-;17-11-;17-9-/t;;15-,16?;;;13-,15?/m..1..1/s1.

What are the key properties of (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2457.21 g/mol, XLogP of 17.75, 32 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(piperidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-3-ylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 157070634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).