2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide

C25H28ClN5O2S — CID 42813509

IUPAC2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2csc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C25H28ClN5O2S/c1-2-30-12-14-31(15-13-30)24(33)21(16-18-8-4-3-5-9-18)27-23(32)22-17-34-25(29-22)28-20-11-7-6-10-19(20)26/h3-11,17,21H,2,12-16H2,1H3,(H,27,32)(H,28,29)
InChIKeyPAEJJBILDWAPFW-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.05
Rot. Bonds8

About 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide

2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 42813509) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID42813509
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC Name2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2csc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C25H28ClN5O2S/c1-2-30-12-14-31(15-13-30)24(33)21(16-18-8-4-3-5-9-18)27-23(32)22-17-34-25(29-22)28-20-11-7-6-10-19(20)26/h3-11,17,21H,2,12-16H2,1H3,(H,27,32)(H,28,29)
InChIKeyPAEJJBILDWAPFW-UHFFFAOYSA-N
XLogP4.05
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2-(2-chloroanilino)-1,3-thiazole-4-carboxamide
CID 83279349
1-ethyl-3-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 136577136
N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 42875366
(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 89397172
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 93306756
N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)pyridine-2-carboxamide
CID 51102650
2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46169370
N-benzyl-2-(2-chloroanilino)-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 5222692
2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 83280073
3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75992807
N-(2-anilino-2-oxoethyl)-2-(2-chloroanilino)-1,3-thiazole-4-carboxamide
CID 42813501

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide (CID 42813509) is 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide is CCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2csc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PAEJJBILDWAPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-2-30-12-14-31(15-13-30)24(33)21(16-18-8-4-3-5-9-18)27-23(32)22-17-34-25(29-22)28-20-11-7-6-10-19(20)26/h3-11,17,21H,2,12-16H2,1H3,(H,27,32)(H,28,29).
What are the key properties of 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 498.05 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42813509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).