2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide

C27H37N3O4S — CID 53377453

IUPAC2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(-c2nc(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)cs2)cc1OC
InChIInChI=1S/C27H37N3O4S/c1-18(26(32)28-20-9-7-8-10-20)30(22-11-5-4-6-12-22)25(31)16-21-17-35-27(29-21)19-13-14-23(33-2)24(15-19)34-3/h13-15,17-18,20,22H,4-12,16H2,1-3H3,(H,28,32)
InChIKeyOJUHJIJXTYONBF-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.98
Rot. Bonds9

About 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide

2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 53377453) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID53377453
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(-c2nc(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)cs2)cc1OC
InChIInChI=1S/C27H37N3O4S/c1-18(26(32)28-20-9-7-8-10-20)30(22-11-5-4-6-12-22)25(31)16-21-17-35-27(29-21)19-13-14-23(33-2)24(15-19)34-3/h13-15,17-18,20,22H,4-12,16H2,1-3H3,(H,28,32)
InChIKeyOJUHJIJXTYONBF-UHFFFAOYSA-N
XLogP4.98
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-4-phenyl-butyl]-4-[(4-hydroxy-3-methoxy-phenyl)methyl]piperazine-2-carboxamide
CID 471503
(2-isopropylthiazol-4-yl)methyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 471511
((S)-1-{(1S,2R)-1-Benzyl-3-[(S)-2-tert-butylcarbamoyl-4-(3,4-dimethoxy-benzyl)-piperazin-1-yl]-2-hydroxy-propylcarbamoyl}-2-methyl-propyl)-carbamic acid 2-methyl-thiazol-4-ylmethyl ester
CID 471507
(2-ethylthiazol-4-yl)methyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 471509
N-(2-(2-(3,4-dimethoxyphenyl)thiazol-4-yl)ethyl)propane-1-sulfonamide
CID 7119084
2-(3,4-dimethoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70683920
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4147416
N-(2-(2-(3,4-dimethoxyphenyl)thiazol-4-yl)ethyl)thiophene-2-carboxamide
CID 7119220
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)piperazin-2-yl]acetamide
CID 16190462
2-[1-(2,3-dimethoxybenzyl)-3-oxopiperazin-2-yl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 16192076
2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 24819447
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-ethylacetamide
CID 24978740

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide (CID 53377453) is 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)cs2)cc1OC.
What is the InChIKey of 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is OJUHJIJXTYONBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-18(26(32)28-20-9-7-8-10-20)30(22-11-5-4-6-12-22)25(31)16-21-17-35-27(29-21)19-13-14-23(33-2)24(15-19)34-3/h13-15,17-18,20,22H,4-12,16H2,1-3H3,(H,28,32).
What are the key properties of 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide?
2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 499.68 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 53377453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).