(3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide

C18H21N5O3 — CID 125439102

About (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide

(3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide (PubChem CID 125439102) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide
• PubChem CID: 125439102
• Molecular Formula: C18H21N5O3
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.16
• IUPAC Name: (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide
• SMILES: COc1ccc2oc(CNC(=O)N3CCC[C@H](c4ncc[nH]4)C3)nc2c1
• InChI: InChI=1S/C18H21N5O3/c1-25-13-4-5-15-14(9-13)22-16(26-15)10-21-18(24)23-8-2-3-12(11-23)17-19-6-7-20-17/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,19,20)(H,21,24)/t12-/m0/s1
• InChIKey: BRKMIOOGFXWMLL-LBPRGKRZSA-N
• XLogP: 2.65
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide?

The IUPAC name of (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide (CID 125439102) is (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide.

What is the SMILES notation for (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide?

The canonical SMILES for (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide is COc1ccc2oc(CNC(=O)N3CCC[C@H](c4ncc[nH]4)C3)nc2c1.

What is the InChIKey of (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide?

The InChIKey is BRKMIOOGFXWMLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-25-13-4-5-15-14(9-13)22-16(26-15)10-21-18(24)23-8-2-3-12(11-23)17-19-6-7-20-17/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,19,20)(H,21,24)/t12-/m0/s1.

What are the key properties of (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide?

(3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1H-imidazol-2-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 125439102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).