2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

C19H20N6OS — CID 157487861

IUPAC2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncc[nH]1)c1csc(CCCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H20N6OS/c26-19(22-11-17-20-9-10-21-17)15-12-27-18(25-15)8-4-3-7-16-23-13-5-1-2-6-14(13)24-16/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,21)(H,22,26)(H,23,24)
InChIKeyBWXSWDMPZURRCS-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.24
Rot. Bonds8

About 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 157487861) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID157487861
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncc[nH]1)c1csc(CCCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H20N6OS/c26-19(22-11-17-20-9-10-21-17)15-12-27-18(25-15)8-4-3-7-16-23-13-5-1-2-6-14(13)24-16/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,21)(H,22,26)(H,23,24)
InChIKeyBWXSWDMPZURRCS-UHFFFAOYSA-N
XLogP3.24
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1H-benzimidazol-2-yl)butyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 147616507
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 158549459
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067209
2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
2-[4-(1H-benzimidazol-2-yl)butyl]-N-benzyl-N-methyl-1,3-thiazole-4-carboxamide
CID 162012350
N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide
CID 161412485
tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052609
1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one
CID 161016789
2-[2-[[2-(1H-benzimidazol-2-yl)acetyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052446
2-[4-(1H-benzimidazol-2-yl)butyl]-N-cyclohexyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 158692164
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129067232

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 157487861) is 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ncc[nH]1)c1csc(CCCCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BWXSWDMPZURRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c26-19(22-11-17-20-9-10-21-17)15-12-27-18(25-15)8-4-3-7-16-23-13-5-1-2-6-14(13)24-16/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,21)(H,22,26)(H,23,24).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 380.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157487861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).