2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile

C131H109N27O10S5 — CID 173078916

About 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile (PubChem CID 173078916) has the molecular formula C131H109N27O10S5 and a molecular weight of 2381.83 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile
• PubChem CID: 173078916
• Molecular Formula: C131H109N27O10S5
• Molecular Weight: 2381.83 g/mol
• Exact Mass: 2379.75
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile
• SMILES: CCCCOc1ccc(Oc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.COc1ccc(Oc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.N#CC(c1ccnc(OCc2ccc(-c3ccccn3)cc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccc(CN3CCCCC3)cc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1.N#CCc1ccnc(OCc2ccc[n+]([O-])c2)n1
• InChI: InChI=1S/C26H25N5OS.C25H23N5O2S.C25H17N5OS.C23H20N4O2S.C20H14N4O2S.C12H10N4O2/c27-16-21(25-29-23-6-2-3-7-24(23)33-25)22-12-13-28-26(30-22)32-18-20-10-8-19(9-11-20)17-31-14-4-1-5-15-31;26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30;26-15-19(24-29-22-6-1-2-7-23(22)32-24)21-12-14-28-25(30-21)31-16-17-8-10-18(11-9-17)20-5-3-4-13-27-20;1-2-3-14-28-16-8-10-17(11-9-16)29-23-25-13-12-19(27-23)18(15-24)22-26-20-6-4-5-7-21(20)30-22;1-25-13-6-8-14(9-7-13)26-20-22-11-10-16(24-20)15(12-21)19-23-17-4-2-3-5-18(17)27-19;13-5-3-11-4-6-14-12(15-11)18-9-10-2-1-7-16(17)8-10/h2-3,6-13,21H,1,4-5,14-15,17-18H2;1-10,20H,11-14,16-17H2;1-14,19H,16H2;4-13,18H,2-3,14H2,1H3;2-11,15H,1H3;1-2,4,6-8H,3,9H2
• InChIKey: QMYITKDOPBTAHM-UHFFFAOYSA-N
• XLogP: 25.85
• TPSA: 491.25 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 37
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2381.83
LogP ≤ 5	25.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile (CID 173078916) is 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile is CCCCOc1ccc(Oc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.COc1ccc(Oc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.N#CC(c1ccnc(OCc2ccc(-c3ccccn3)cc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccc(CN3CCCCC3)cc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1.N#CCc1ccnc(OCc2ccc[n+]([O-])c2)n1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile?

The InChIKey is QMYITKDOPBTAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS.C25H23N5O2S.C25H17N5OS.C23H20N4O2S.C20H14N4O2S.C12H10N4O2/c27-16-21(25-29-23-6-2-3-7-24(23)33-25)22-12-13-28-26(30-22)32-18-20-10-8-19(9-11-20)17-31-14-4-1-5-15-31;26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30;26-15-19(24-29-22-6-1-2-7-23(22)32-24)21-12-14-28-25(30-21)31-16-17-8-10-18(11-9-17)20-5-3-4-13-27-20;1-2-3-14-28-16-8-10-17(11-9-16)29-23-25-13-12-19(27-23)18(15-24)22-26-20-6-4-5-7-21(20)30-22;1-25-13-6-8-14(9-7-13)26-20-22-11-10-16(24-20)15(12-21)19-23-17-4-2-3-5-18(17)27-19;13-5-3-11-4-6-14-12(15-11)18-9-10-2-1-7-16(17)8-10/h2-3,6-13,21H,1,4-5,14-15,17-18H2;1-10,20H,11-14,16-17H2;1-14,19H,16H2;4-13,18H,2-3,14H2,1H3;2-11,15H,1H3;1-2,4,6-8H,3,9H2.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile?

2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile has a molecular weight of 2381.83 g/mol, XLogP of 25.85, 37 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 173078916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).