N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide

C29H27N5O3S — CID 68799909

IUPACN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(C(N)=O)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C29H27N5O3S/c1-17-7-8-22(19-9-10-19)15-23(17)34(28(31)37)29-33-24(20-11-13-21(14-12-20)26(30)35)25(38-29)27(36)32-16-18-5-3-2-4-6-18/h2-8,11-15,19H,9-10,16H2,1H3,(H2,30,35)(H2,31,37)(H,32,36)
InChIKeyJSCKZMDKQNJOHC-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.24
Rot. Bonds8

About N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide

N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 68799909) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID68799909
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(C(N)=O)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C29H27N5O3S/c1-17-7-8-22(19-9-10-19)15-23(17)34(28(31)37)29-33-24(20-11-13-21(14-12-20)26(30)35)25(38-29)27(36)32-16-18-5-3-2-4-6-18/h2-8,11-15,19H,9-10,16H2,1H3,(H2,30,35)(H2,31,37)(H,32,36)
InChIKeyJSCKZMDKQNJOHC-UHFFFAOYSA-N
XLogP5.24
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 68800965
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 68802472
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
CID 68801826
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide
CID 68607743
tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 68804619
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 68593649
N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
CID 142981921
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
N-benzyl-3-(4-carbamoylphenyl)benzamide
CID 117092674
2-amino-N-[(4-methoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 39071437
tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide (CID 68799909) is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide is Cc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(C(N)=O)cc2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JSCKZMDKQNJOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-17-7-8-22(19-9-10-19)15-23(17)34(28(31)37)29-33-24(20-11-13-21(14-12-20)26(30)35)25(38-29)27(36)32-16-18-5-3-2-4-6-18/h2-8,11-15,19H,9-10,16H2,1H3,(H2,30,35)(H2,31,37)(H,32,36).
What are the key properties of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide?
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68799909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).