N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide

C32H35ClN4O3 — CID 70310280

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide
SMILESCOc1cc(C(=O)N(C2CCCC2)C2CCN(Cc3ccccc3)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIInChI=1S/C32H35ClN4O3/c1-39-29-18-24(17-28-30(29)40-32(35-28)34-19-23-10-7-11-25(33)16-23)31(38)37(26-12-5-6-13-26)27-14-15-36(21-27)20-22-8-3-2-4-9-22/h2-4,7-11,16-18,26-27H,5-6,12-15,19-21H2,1H3,(H,34,35)
InChIKeyNCKDJMIOLLDQAO-UHFFFAOYSA-N
MW559.11 g/mol
LogP6.76
Rot. Bonds9

About N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide

N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide (PubChem CID 70310280) has the molecular formula C32H35ClN4O3 and a molecular weight of 559.11 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide
PubChem CID70310280
Molecular FormulaC32H35ClN4O3
Molecular Weight559.11 g/mol
Exact Mass558.24
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide
SMILESCOc1cc(C(=O)N(C2CCCC2)C2CCN(Cc3ccccc3)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIInChI=1S/C32H35ClN4O3/c1-39-29-18-24(17-28-30(29)40-32(35-28)34-19-23-10-7-11-25(33)16-23)31(38)37(26-12-5-6-13-26)27-14-15-36(21-27)20-22-8-3-2-4-9-22/h2-4,7-11,16-18,26-27H,5-6,12-15,19-21H2,1H3,(H,34,35)
InChIKeyNCKDJMIOLLDQAO-UHFFFAOYSA-N
XLogP6.76
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid
CID 69405371
2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
CID 69417924
[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 70310731
2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24811309
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261
2-[(3-chlorophenyl)methylamino]-N-(2-morpholin-4-ylethyl)-N-propyl-1,3-benzoxazole-5-carboxamide
CID 70309377
methyl 1-[2-[(4-chloro-2-pyridinyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-2-methylpyrrolidine-2-carboxylate
CID 121282837
N-[(3-chlorophenyl)methyl]-1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxamide
CID 134796270
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 129402067
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
N-[(3-chlorophenyl)methyl]-2-[cyclohexyl(methyl)amino]quinoline-4-carboxamide
CID 46091008

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide (CID 70310280) is N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide is COc1cc(C(=O)N(C2CCCC2)C2CCN(Cc3ccccc3)C2)cc2nc(NCc3cccc(Cl)c3)oc12.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide?
The InChIKey is NCKDJMIOLLDQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O3/c1-39-29-18-24(17-28-30(29)40-32(35-28)34-19-23-10-7-11-25(33)16-23)31(38)37(26-12-5-6-13-26)27-14-15-36(21-27)20-22-8-3-2-4-9-22/h2-4,7-11,16-18,26-27H,5-6,12-15,19-21H2,1H3,(H,34,35).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide has a molecular weight of 559.11 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 70310280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).