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N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide

C27H23N5O2S — CID 142981921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(-c2ccc3[nH]ccc3c2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C27H23N5O2S/c1-16-7-8-20(25(28)33)14-22(16)31-27-32-23(19-9-10-21-18(13-19)11-12-29-21)24(35-27)26(34)30-15-17-5-3-2-4-6-17/h2-14,29H,15H2,1H3,(H2,28,33)(H,30,34)(H,31,32)
InChIKeyIXOYKPCZVRBYSI-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.37
Rot. Bonds7

About N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide

N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide (PubChem CID 142981921) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
PubChem CID142981921
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC NameN-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(-c2ccc3[nH]ccc3c2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C27H23N5O2S/c1-16-7-8-20(25(28)33)14-22(16)31-27-32-23(19-9-10-21-18(13-19)11-12-29-21)24(35-27)26(34)30-15-17-5-3-2-4-6-17/h2-14,29H,15H2,1H3,(H2,28,33)(H,30,34)(H,31,32)
InChIKeyIXOYKPCZVRBYSI-UHFFFAOYSA-N
XLogP5.37
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide (CID 142981921) is N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide is Cc1ccc(C(N)=O)cc1Nc1nc(-c2ccc3[nH]ccc3c2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is IXOYKPCZVRBYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-16-7-8-20(25(28)33)14-22(16)31-27-32-23(19-9-10-21-18(13-19)11-12-29-21)24(35-27)26(34)30-15-17-5-3-2-4-6-17/h2-14,29H,15H2,1H3,(H2,28,33)(H,30,34)(H,31,32).
What are the key properties of N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide?
N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142981921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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