2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

C21H19N3OS — CID 56895422

IUPAC2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C21H19N3OS/c25-21(19-14-26-20(24-19)12-15-6-2-1-3-7-15)22-11-10-16-13-23-18-9-5-4-8-17(16)18/h1-9,13-14,23H,10-12H2,(H,22,25)
InChIKeyJNUHTEFWBXMJCY-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.19
Rot. Bonds6

About 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 56895422) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID56895422
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C21H19N3OS/c25-21(19-14-26-20(24-19)12-15-6-2-1-3-7-15)22-11-10-16-13-23-18-9-5-4-8-17(16)18/h1-9,13-14,23H,10-12H2,(H,22,25)
InChIKeyJNUHTEFWBXMJCY-UHFFFAOYSA-N
XLogP4.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 636970
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Ac-Trp-Gln-Leu-Arg-thiazol-2-yl
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3-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]-1H-indole
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3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1H-indole
CID 711829
N-[4-(1H-Indol-3-yl)-thiazol-2-ylmethyl]-guanidine
CID 15636963
Indothiazinone
CID 69252541
4-(1H-indol-3-ylmethyl)-1,3-thiazole
CID 11528610
4-(1H-indol-3-ylmethyl)-2-methyl-1,3-thiazole
CID 11673059
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10648089
Ac-Trp-Arg-Leu-Arg-thiazol-2-yl
CID 118721650

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 56895422) is 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JNUHTEFWBXMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c25-21(19-14-26-20(24-19)12-15-6-2-1-3-7-15)22-11-10-16-13-23-18-9-5-4-8-17(16)18/h1-9,13-14,23H,10-12H2,(H,22,25).
What are the key properties of 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56895422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).