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

C29H25N5O2S — CID 68607743

IUPACN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2cccc(C#N)c2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C29H25N5O2S/c1-18-10-11-22(21-12-13-21)15-24(18)34(28(31)36)29-33-25(23-9-5-8-20(14-23)16-30)26(37-29)27(35)32-17-19-6-3-2-4-7-19/h2-11,14-15,21H,12-13,17H2,1H3,(H2,31,36)(H,32,35)
InChIKeyJQQMYJAZBWYKNA-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.01
Rot. Bonds7

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

N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 68607743) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide
PubChem CID68607743
Molecular FormulaC29H25N5O2S
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2cccc(C#N)c2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C29H25N5O2S/c1-18-10-11-22(21-12-13-21)15-24(18)34(28(31)36)29-33-25(23-9-5-8-20(14-23)16-30)26(37-29)27(35)32-17-19-6-3-2-4-7-19/h2-11,14-15,21H,12-13,17H2,1H3,(H2,31,36)(H,32,35)
InChIKeyJQQMYJAZBWYKNA-UHFFFAOYSA-N
XLogP6.01
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide (CID 68607743) is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide is Cc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2cccc(C#N)c2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JQQMYJAZBWYKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S/c1-18-10-11-22(21-12-13-21)15-24(18)34(28(31)36)29-33-25(23-9-5-8-20(14-23)16-30)26(37-29)27(35)32-17-19-6-3-2-4-7-19/h2-11,14-15,21H,12-13,17H2,1H3,(H2,31,36)(H,32,35).
What are the key properties of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide?
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 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-(3-cyanophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).