2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide

C27H27ClN4O2 — CID 143591041

IUPAC2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(c1ccc2oc(NCCc3cccc(Cl)c3)nc2c1)N(Cc1ccncc1)C1CCCC1
InChIInChI=1S/C27H27ClN4O2/c28-22-5-3-4-19(16-22)12-15-30-27-31-24-17-21(8-9-25(24)34-27)26(33)32(23-6-1-2-7-23)18-20-10-13-29-14-11-20/h3-5,8-11,13-14,16-17,23H,1-2,6-7,12,15,18H2,(H,30,31)
InChIKeySXYAYTLCYQCGSQ-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.12
Rot. Bonds8

About 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide

2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 143591041) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID143591041
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(c1ccc2oc(NCCc3cccc(Cl)c3)nc2c1)N(Cc1ccncc1)C1CCCC1
InChIInChI=1S/C27H27ClN4O2/c28-22-5-3-4-19(16-22)12-15-30-27-31-24-17-21(8-9-25(24)34-27)26(33)32(23-6-1-2-7-23)18-20-10-13-29-14-11-20/h3-5,8-11,13-14,16-17,23H,1-2,6-7,12,15,18H2,(H,30,31)
InChIKeySXYAYTLCYQCGSQ-UHFFFAOYSA-N
XLogP6.12
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
CID 69417924
N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide
CID 70309748
N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 70307744
2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24811309
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-cyclopentyl-4-fluorobenzamide
CID 92762384
[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 70310731
2-[(3-chlorophenyl)methylamino]-N-(2-morpholin-4-ylethyl)-N-propyl-1,3-benzoxazole-5-carboxamide
CID 70309377
N-[2-(3-chlorophenyl)ethyl]-2-[methyl(piperidin-3-yl)amino]acetamide
CID 63641962
N-cyclopropyl-3-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 60674055
N-cyclopropyl-3-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 47011279
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110711846
N-[2-(3-chlorophenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994281

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide (CID 143591041) is 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide is O=C(c1ccc2oc(NCCc3cccc(Cl)c3)nc2c1)N(Cc1ccncc1)C1CCCC1.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is SXYAYTLCYQCGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c28-22-5-3-4-19(16-22)12-15-30-27-31-24-17-21(8-9-25(24)34-27)26(33)32(23-6-1-2-7-23)18-20-10-13-29-14-11-20/h3-5,8-11,13-14,16-17,23H,1-2,6-7,12,15,18H2,(H,30,31).
What are the key properties of 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 474.99 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 143591041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).