4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide

C29H28N4O4S — CID 89154921

IUPAC4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc3c(c2)OCO3)c(C(=O)NCC2C=CC=CC2)s1
InChIInChI=1S/C29H28N4O4S/c1-17-7-8-20(27(34)31-21-10-11-21)13-22(17)32-29-33-25(19-9-12-23-24(14-19)37-16-36-23)26(38-29)28(35)30-15-18-5-3-2-4-6-18/h2-5,7-9,12-14,18,21H,6,10-11,15-16H2,1H3,(H,30,35)(H,31,34)(H,32,33)
InChIKeyKXSSVWZEGDBKOT-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.35
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide

4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide (PubChem CID 89154921) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
PubChem CID89154921
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc3c(c2)OCO3)c(C(=O)NCC2C=CC=CC2)s1
InChIInChI=1S/C29H28N4O4S/c1-17-7-8-20(27(34)31-21-10-11-21)13-22(17)32-29-33-25(19-9-12-23-24(14-19)37-16-36-23)26(38-29)28(35)30-15-18-5-3-2-4-6-18/h2-5,7-9,12-14,18,21H,6,10-11,15-16H2,1H3,(H,30,35)(H,31,34)(H,32,33)
InChIKeyKXSSVWZEGDBKOT-UHFFFAOYSA-N
XLogP5.35
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
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
4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89112306
tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
N-cyclopropyl-3-[[4-[3-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylbenzamide
CID 141106921
3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
CID 59140579
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 59761459
[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
CID 87581527
2-[[(2S)-butan-2-yl]amino]-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 11349692
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 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) is 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc3c(c2)OCO3)c(C(=O)NCC2C=CC=CC2)s1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
The InChIKey is KXSSVWZEGDBKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-17-7-8-20(27(34)31-21-10-11-21)13-22(17)32-29-33-25(19-9-12-23-24(14-19)37-16-36-23)26(38-29)28(35)30-15-18-5-3-2-4-6-18/h2-5,7-9,12-14,18,21H,6,10-11,15-16H2,1H3,(H,30,35)(H,31,34)(H,32,33).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89154921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).