1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide

C31H38N6O2 — CID 66547771

About 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 66547771) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 66547771
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc(CN3CCN(Cc4ncco4)CC3)cc2)cc1)NC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C31H38N6O2/c32-21-28(35-30(38)31(33)12-2-1-3-13-31)20-24-4-8-26(9-5-24)27-10-6-25(7-11-27)22-36-15-17-37(18-16-36)23-29-34-14-19-39-29/h4-11,14,19,28H,1-3,12-13,15-18,20,22-23,33H2,(H,35,38)/t28-/m0/s1
• InChIKey: ZXDMAQGSXUJQTN-NDEPHWFRSA-N
• XLogP: 3.87
• TPSA: 111.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 66547771) is 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(CN3CCN(Cc4ncco4)CC3)cc2)cc1)NC(=O)C1(N)CCCCC1.

What is the InChIKey of 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is ZXDMAQGSXUJQTN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N6O2/c32-21-28(35-30(38)31(33)12-2-1-3-13-31)20-24-4-8-26(9-5-24)27-10-6-25(7-11-27)22-36-15-17-37(18-16-36)23-29-34-14-19-39-29/h4-11,14,19,28H,1-3,12-13,15-18,20,22-23,33H2,(H,35,38)/t28-/m0/s1.

What are the key properties of 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).