methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate

C30H35N5O3 — CID 147355002

About methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate

methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate (PubChem CID 147355002) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
• PubChem CID: 147355002
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(C#N)cc4)C3)o2)c1
• InChI: InChI=1S/C30H35N5O3/c1-37-30(36)33-25-9-4-8-24(17-25)28-19-32-29(38-28)34-27-10-3-2-7-23(27)16-22-6-5-15-35(20-22)26-13-11-21(18-31)12-14-26/h4,8-9,11-14,17,19,22-23,27H,2-3,5-7,10,15-16,20H2,1H3,(H,32,34)(H,33,36)/t22-,23+,27-/m1/s1
• InChIKey: DGDHUCHTRNHNDY-QSEAXJEQSA-N
• XLogP: 6.67
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate (CID 147355002) is methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate is COC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(C#N)cc4)C3)o2)c1.

What is the InChIKey of methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

The InChIKey is DGDHUCHTRNHNDY-QSEAXJEQSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-37-30(36)33-25-9-4-8-24(17-25)28-19-32-29(38-28)34-27-10-3-2-7-23(27)16-22-6-5-15-35(20-22)26-13-11-21(18-31)12-14-26/h4,8-9,11-14,17,19,22-23,27H,2-3,5-7,10,15-16,20H2,1H3,(H,32,34)(H,33,36)/t22-,23+,27-/m1/s1.

What are the key properties of methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 147355002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).