3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide

C82H84N14O8S4 — CID 162179184

About 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide

3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide (PubChem CID 162179184) has the molecular formula C82H84N14O8S4 and a molecular weight of 1521.93 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide
• PubChem CID: 162179184
• Molecular Formula: C82H84N14O8S4
• Molecular Weight: 1521.93 g/mol
• Exact Mass: 1520.55
• IUPAC Name: 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide
• SMILES: CCCC(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN1C(=O)[C@@H](C2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/2C28H29N5O3S2.C26H26N4O2/c2*1-28(24-16-22(18-37-24)21-8-6-7-19(15-21)17-29)25(26(34)32(2)27(30)31-28)20-11-13-33(14-12-20)38(35,36)23-9-4-3-5-10-23;1-2-9-23(31)28-22-16-14-19(15-17-22)18-30-24(32)26(29-25(30)27,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h2*3-10,15-16,18,20,25H,11-14H2,1-2H3,(H2,30,31);3-8,10-17H,2,9,18H2,1H3,(H2,27,29)(H,28,31)/t25-,28+;25-,28-;/m01./s1
• InChIKey: ZOUFRWSSSCYSCB-AHQGCHQUSA-N
• XLogP: 12.04
• TPSA: 327.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.93
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide?

The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide (CID 162179184) is 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide.

What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide?

The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN1C(=O)[C@@H](C2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide?

The InChIKey is ZOUFRWSSSCYSCB-AHQGCHQUSA-N. The full InChI is InChI=1S/2C28H29N5O3S2.C26H26N4O2/c2*1-28(24-16-22(18-37-24)21-8-6-7-19(15-21)17-29)25(26(34)32(2)27(30)31-28)20-11-13-33(14-12-20)38(35,36)23-9-4-3-5-10-23;1-2-9-23(31)28-22-16-14-19(15-17-22)18-30-24(32)26(29-25(30)27,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h2*3-10,15-16,18,20,25H,11-14H2,1-2H3,(H2,30,31);3-8,10-17H,2,9,18H2,1H3,(H2,27,29)(H,28,31)/t25-,28+;25-,28-;/m01./s1.

What are the key properties of 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide?

3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide has a molecular weight of 1521.93 g/mol, XLogP of 12.04, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5R)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(benzenesulfonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 162179184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).