N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

C23H27ClN4O2 — CID 70295611

About N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 70295611) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
• PubChem CID: 70295611
• Molecular Formula: C23H27ClN4O2
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.18
• IUPAC Name: N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
• SMILES: CC(C)c1noc2ncc(C(=O)NC3CCC(CN)(c4cccc(Cl)c4)CC3)cc12
• InChI: InChI=1S/C23H27ClN4O2/c1-14(2)20-19-10-15(12-26-22(19)30-28-20)21(29)27-18-6-8-23(13-25,9-7-18)16-4-3-5-17(24)11-16/h3-5,10-12,14,18H,6-9,13,25H2,1-2H3,(H,27,29)
• InChIKey: MXEBNQBNLFKMHF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (CID 70295611) is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is CC(C)c1noc2ncc(C(=O)NC3CCC(CN)(c4cccc(Cl)c4)CC3)cc12.

What is the InChIKey of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

The InChIKey is MXEBNQBNLFKMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-14(2)20-19-10-15(12-26-22(19)30-28-20)21(29)27-18-6-8-23(13-25,9-7-18)16-4-3-5-17(24)11-16/h3-5,10-12,14,18H,6-9,13,25H2,1-2H3,(H,27,29).

What are the key properties of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70295611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).