4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide

C28H28N4O3S2 — CID 89112306

IUPAC4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
SMILESCC(=O)C1CC=C(c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)S1
InChIInChI=1S/C28H28N4O3S2/c1-16-8-9-19(26(34)30-20-10-11-20)14-21(16)31-28-32-24(23-13-12-22(36-23)17(2)33)25(37-28)27(35)29-15-18-6-4-3-5-7-18/h3-9,13-14,20,22H,10-12,15H2,1-2H3,(H,29,35)(H,30,34)(H,31,32)
InChIKeyWRHPTZRQDBKYLX-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.45
Rot. Bonds9

About 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide

4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide (PubChem CID 89112306) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
PubChem CID89112306
Molecular FormulaC28H28N4O3S2
Molecular Weight532.69 g/mol
Exact Mass532.16
IUPAC Name4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
SMILESCC(=O)C1CC=C(c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)S1
InChIInChI=1S/C28H28N4O3S2/c1-16-8-9-19(26(34)30-20-10-11-20)14-21(16)31-28-32-24(23-13-12-22(36-23)17(2)33)25(37-28)27(35)29-15-18-6-4-3-5-7-18/h3-9,13-14,20,22H,10-12,15H2,1-2H3,(H,29,35)(H,30,34)(H,31,32)
InChIKeyWRHPTZRQDBKYLX-UHFFFAOYSA-N
XLogP5.45
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11261880
4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 11239781
tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408
[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
CID 87581527
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
CID 59140579
2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
CID 142981921
N-benzyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
CID 11949550
4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89154921
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
N-benzyl-5-[4-(cyclopropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 117090387

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide (CID 89112306) is 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide is CC(=O)C1CC=C(c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)S1.
What is the InChIKey of 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The InChIKey is WRHPTZRQDBKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-16-8-9-19(26(34)30-20-10-11-20)14-21(16)31-28-32-24(23-13-12-22(36-23)17(2)33)25(37-28)27(35)29-15-18-6-4-3-5-7-18/h3-9,13-14,20,22H,10-12,15H2,1-2H3,(H,29,35)(H,30,34)(H,31,32).
What are the key properties of 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89112306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).