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

C21H27N5OS — CID 158549459

IUPAC2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCCCN1)c1csc(CCCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C21H27N5OS/c27-21(23-13-15-7-5-6-12-22-15)18-14-28-20(26-18)11-4-3-10-19-24-16-8-1-2-9-17(16)25-19/h1-2,8-9,14-15,22H,3-7,10-13H2,(H,23,27)(H,24,25)
InChIKeyHPNOGDIIXVNKDL-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.46
Rot. Bonds8

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

2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 158549459) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID158549459
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCCCN1)c1csc(CCCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C21H27N5OS/c27-21(23-13-15-7-5-6-12-22-15)18-14-28-20(26-18)11-4-3-10-19-24-16-8-1-2-9-17(16)25-19/h1-2,8-9,14-15,22H,3-7,10-13H2,(H,23,27)(H,24,25)
InChIKeyHPNOGDIIXVNKDL-UHFFFAOYSA-N
XLogP3.46
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.46
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-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 157487861
2-[4-(1H-benzimidazol-2-yl)butyl]-N-cyclohexyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 158692164
N-[3-(1H-benzimidazol-2-yl)propyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119838297
2-[4-(1H-benzimidazol-2-yl)butyl]-N-benzyl-N-methyl-1,3-thiazole-4-carboxamide
CID 162012350
1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one
CID 161016789
N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide
CID 161412485
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052310
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067209
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-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 163716088
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-1,3-thiazole-4-carboxamide
CID 146251672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 158549459) is 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCC1CCCCN1)c1csc(CCCCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HPNOGDIIXVNKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c27-21(23-13-15-7-5-6-12-22-15)18-14-28-20(26-18)11-4-3-10-19-24-16-8-1-2-9-17(16)25-19/h1-2,8-9,14-15,22H,3-7,10-13H2,(H,23,27)(H,24,25).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 3.46, 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-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158549459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).