2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

C20H23N7OS — CID 129052431

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cnn1C
InChIInChI=1S/C20H23N7OS/c1-13-14(10-23-27(13)2)9-22-20(28)17-12-29-19(26-17)7-8-21-11-18-24-15-5-3-4-6-16(15)25-18/h3-6,10,12,21H,7-9,11H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyQWVIXWBIZXRKRL-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.32
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052431) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052431
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cnn1C
InChIInChI=1S/C20H23N7OS/c1-13-14(10-23-27(13)2)9-22-20(28)17-12-29-19(26-17)7-8-21-11-18-24-15-5-3-4-6-16(15)25-18/h3-6,10,12,21H,7-9,11H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyQWVIXWBIZXRKRL-UHFFFAOYSA-N
XLogP2.32
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide (CID 129052431) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide is Cc1c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cnn1C.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QWVIXWBIZXRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-13-14(10-23-27(13)2)9-22-20(28)17-12-29-19(26-17)7-8-21-11-18-24-15-5-3-4-6-16(15)25-18/h3-6,10,12,21H,7-9,11H2,1-2H3,(H,22,28)(H,24,25).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).