4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide

C31H32N6O3S — CID 11239781

IUPAC4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2cccc(NC(=O)CCN)c2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C31H32N6O3S/c1-19-10-11-22(29(39)35-23-12-13-23)17-25(19)36-31-37-27(21-8-5-9-24(16-21)34-26(38)14-15-32)28(41-31)30(40)33-18-20-6-3-2-4-7-20/h2-11,16-17,23H,12-15,18,32H2,1H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)
InChIKeyDBEQHJJJAWFIIE-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.97
Rot. Bonds11

About 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide

4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide (PubChem CID 11239781) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
PubChem CID11239781
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2cccc(NC(=O)CCN)c2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C31H32N6O3S/c1-19-10-11-22(29(39)35-23-12-13-23)17-25(19)36-31-37-27(21-8-5-9-24(16-21)34-26(38)14-15-32)28(41-31)30(40)33-18-20-6-3-2-4-7-20/h2-11,16-17,23H,12-15,18,32H2,1H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)
InChIKeyDBEQHJJJAWFIIE-UHFFFAOYSA-N
XLogP4.97
TPSA138.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408
tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide
CID 142981898
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11261880
tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate
CID 142981899
4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89112306
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
CID 142981921
2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
CID 87581527
3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
CID 59140579
tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 89110449
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide (CID 11239781) is 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2cccc(NC(=O)CCN)c2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The InChIKey is DBEQHJJJAWFIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-19-10-11-22(29(39)35-23-12-13-23)17-25(19)36-31-37-27(21-8-5-9-24(16-21)34-26(38)14-15-32)28(41-31)30(40)33-18-20-6-3-2-4-7-20/h2-11,16-17,23H,12-15,18,32H2,1H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37).
What are the key properties of 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 4.97, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11239781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).