3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide

C28H24N4O2S2 — CID 59140579

IUPAC3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(C#N)s2)c(C(=O)CCc2ccccc2)s1
InChIInChI=1S/C28H24N4O2S2/c1-17-7-9-19(27(34)30-20-10-11-20)15-22(17)31-28-32-25(24-14-12-21(16-29)35-24)26(36-28)23(33)13-8-18-5-3-2-4-6-18/h2-7,9,12,14-15,20H,8,10-11,13H2,1H3,(H,30,34)(H,31,32)
InChIKeyAWZUGOYNXRILLD-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.50
Rot. Bonds9

About 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide

3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide (PubChem CID 59140579) has the molecular formula C28H24N4O2S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
PubChem CID59140579
Molecular FormulaC28H24N4O2S2
Molecular Weight512.66 g/mol
Exact Mass512.13
IUPAC Name3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(C#N)s2)c(C(=O)CCc2ccccc2)s1
InChIInChI=1S/C28H24N4O2S2/c1-17-7-9-19(27(34)30-20-10-11-20)15-22(17)31-28-32-25(24-14-12-21(16-29)35-24)26(36-28)23(33)13-8-18-5-3-2-4-6-18/h2-7,9,12,14-15,20H,8,10-11,13H2,1H3,(H,30,34)(H,31,32)
InChIKeyAWZUGOYNXRILLD-UHFFFAOYSA-N
XLogP6.50
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89112306
4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 11239781
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11261880
[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
CID 87581527
2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408
N-cyclopropyl-3-[[4-[3-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylbenzamide
CID 141106921
N-cyclopropyl-2-(2-ethylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
CID 20917984
3-[(2-cyano-2-methylpropanoyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 60530745
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
2-[[(2S)-butan-2-yl]amino]-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 11349692

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide (CID 59140579) is 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(C#N)s2)c(C(=O)CCc2ccccc2)s1.
What is the InChIKey of 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is AWZUGOYNXRILLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S2/c1-17-7-9-19(27(34)30-20-10-11-20)15-22(17)31-28-32-25(24-14-12-21(16-29)35-24)26(36-28)23(33)13-8-18-5-3-2-4-6-18/h2-7,9,12,14-15,20H,8,10-11,13H2,1H3,(H,30,34)(H,31,32).
What are the key properties of 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide?
3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 512.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 59140579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).