4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide

C27H31ClN4O3S — CID 4140064

IUPAC4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
SMILESCC(CCc1ccccc1)NC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(Cl)cc2)C(C)C)n1
InChIInChI=1S/C27H31ClN4O3S/c1-18(2)32(26(35)21-11-13-22(28)14-12-21)16-25(34)31-27-30-23(17-36-27)15-24(33)29-19(3)9-10-20-7-5-4-6-8-20/h4-8,11-14,17-19H,9-10,15-16H2,1-3H3,(H,29,33)(H,30,31,34)
InChIKeyLINRGSJFQCLUSU-UHFFFAOYSA-N
MW527.09 g/mol
LogP4.97
Rot. Bonds11

About 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide

4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide (PubChem CID 4140064) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
PubChem CID4140064
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
SMILESCC(CCc1ccccc1)NC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(Cl)cc2)C(C)C)n1
InChIInChI=1S/C27H31ClN4O3S/c1-18(2)32(26(35)21-11-13-22(28)14-12-21)16-25(34)31-27-30-23(17-36-27)15-24(33)29-19(3)9-10-20-7-5-4-6-8-20/h4-8,11-14,17-19H,9-10,15-16H2,1-3H3,(H,29,33)(H,30,31,34)
InChIKeyLINRGSJFQCLUSU-UHFFFAOYSA-N
XLogP4.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 4534900
4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 4653317
N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 4609583
N-[2-oxo-2-[[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 3502903
4-chloro-N-[2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1030947
2-[2-[[2-[benzoyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7361431
N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 3326418
2,4-dichloro-N-[2-oxo-2-[[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 4047151
4-fluoro-N-[2-[[4-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42779016
N-[2-[[4-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1029921
N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide
CID 4609586
2-(2-anilino-1,3-thiazol-4-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 27377769

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide (CID 4140064) is 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide is CC(CCc1ccccc1)NC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(Cl)cc2)C(C)C)n1.
What is the InChIKey of 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide?
The InChIKey is LINRGSJFQCLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-18(2)32(26(35)21-11-13-22(28)14-12-21)16-25(34)31-27-30-23(17-36-27)15-24(33)29-19(3)9-10-20-7-5-4-6-8-20/h4-8,11-14,17-19H,9-10,15-16H2,1-3H3,(H,29,33)(H,30,31,34).
What are the key properties of 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide?
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide has a molecular weight of 527.09 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4140064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).