[5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C130H163N21O19S10 — CID 157409164

About [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 157409164) has the molecular formula C130H163N21O19S10 and a molecular weight of 2644.53 g/mol. Its IUPAC name is [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
• PubChem CID: 157409164
• Molecular Formula: C130H163N21O19S10
• Molecular Weight: 2644.53 g/mol
• Exact Mass: 2641.96
• IUPAC Name: [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
• SMILES: C=S(N)(=O)c1ccc(OC(C)C)c(Cc2nc(-c3ccc(C(=O)N4CCN(CC)CC4)nc3)cs2)c1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)nc2)cs1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCCN(C)CC3)nc2)cs1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)nc2)cs1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)NCCN(C)C)nc2)cs1
• InChI: InChI=1S/2C27H34N4O4S2.C26H33N5O3S2.C26H32N4O4S2.C24H30N4O4S2/c1-18(2)35-25-9-7-22(37(5,33)34)14-20(25)15-26-29-24(17-36-26)19-6-8-23(28-16-19)27(32)31-12-10-21(11-13-31)30(3)4;1-18(2)30-10-12-31(13-11-30)27(32)23-8-6-20(16-28-23)24-17-36-26(29-24)15-21-14-22(37(5,33)34)7-9-25(21)35-19(3)4;1-5-30-10-12-31(13-11-30)26(32)22-8-6-19(16-28-22)23-17-35-25(29-23)15-20-14-21(36(4,27)33)7-9-24(20)34-18(2)3;1-18(2)34-24-9-7-21(36(4,32)33)14-20(24)15-25-28-23(17-35-25)19-6-8-22(27-16-19)26(31)30-11-5-10-29(3)12-13-30;1-16(2)32-22-9-7-19(34(5,30)31)12-18(22)13-23-27-21(15-33-23)17-6-8-20(26-14-17)24(29)25-10-11-28(3)4/h6-9,14,16-18,21H,10-13,15H2,1-5H3;6-9,14,16-19H,10-13,15H2,1-5H3;6-9,14,16-18H,4-5,10-13,15H2,1-3H3,(H2,27,33);6-9,14,16-18H,5,10-13,15H2,1-4H3;6-9,12,14-16H,10-11,13H2,1-5H3,(H,25,29)
• InChIKey: BOBQBBMFRXQDPY-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 481.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2644.53
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 157409164) is [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is C=S(N)(=O)c1ccc(OC(C)C)c(Cc2nc(-c3ccc(C(=O)N4CCN(CC)CC4)nc3)cs2)c1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)nc2)cs1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCCN(C)CC3)nc2)cs1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)nc2)cs1.CC(C)Oc1ccc(S(C)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)NCCN(C)C)nc2)cs1.

What is the InChIKey of [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The InChIKey is BOBQBBMFRXQDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H34N4O4S2.C26H33N5O3S2.C26H32N4O4S2.C24H30N4O4S2/c1-18(2)35-25-9-7-22(37(5,33)34)14-20(25)15-26-29-24(17-36-26)19-6-8-23(28-16-19)27(32)31-12-10-21(11-13-31)30(3)4;1-18(2)30-10-12-31(13-11-30)27(32)23-8-6-20(16-28-23)24-17-36-26(29-24)15-21-14-22(37(5,33)34)7-9-25(21)35-19(3)4;1-5-30-10-12-31(13-11-30)26(32)22-8-6-19(16-28-22)23-17-35-25(29-23)15-20-14-21(36(4,27)33)7-9-24(20)34-18(2)3;1-18(2)34-24-9-7-21(36(4,32)33)14-20(24)15-25-28-23(17-35-25)19-6-8-22(27-16-19)26(31)30-11-5-10-29(3)12-13-30;1-16(2)32-22-9-7-19(34(5,30)31)12-18(22)13-23-27-21(15-33-23)17-6-8-20(26-14-17)24(29)25-10-11-28(3)4/h6-9,14,16-18,21H,10-13,15H2,1-5H3;6-9,14,16-19H,10-13,15H2,1-5H3;6-9,14,16-18H,4-5,10-13,15H2,1-3H3,(H2,27,33);6-9,14,16-18H,5,10-13,15H2,1-4H3;6-9,12,14-16H,10-11,13H2,1-5H3,(H,25,29).

What are the key properties of [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

[5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 2644.53 g/mol, XLogP of 18.66, 41 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[5-(amino-methylidene-oxo-λ6-sulfanyl)-2-propan-2-yloxyphenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone;N-[2-(dimethylamino)ethyl]-5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carboxamide;[4-(dimethylamino)piperidin-1-yl]-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;(4-methyl-1,4-diazepan-1-yl)-[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]methanone;[5-[2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazol-4-yl]-2-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 157409164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).