N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide

C21H17N7OS — CID 117094388

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIInChI=1S/C21H17N7OS/c29-20(23-11-19-25-16-3-1-2-4-17(16)26-19)18-12-30-21(27-18)24-14-5-7-15(8-6-14)28-10-9-22-13-28/h1-10,12-13H,11H2,(H,23,29)(H,24,27)(H,25,26)
InChIKeyLPQBXYXLAULEED-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.88
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide (PubChem CID 117094388) has the molecular formula C21H17N7OS and a molecular weight of 415.48 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide
PubChem CID117094388
Molecular FormulaC21H17N7OS
Molecular Weight415.48 g/mol
Exact Mass415.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIInChI=1S/C21H17N7OS/c29-20(23-11-19-25-16-3-1-2-4-17(16)26-19)18-12-30-21(27-18)24-14-5-7-15(8-6-14)28-10-9-22-13-28/h1-10,12-13H,11H2,(H,23,29)(H,24,27)(H,25,26)
InChIKeyLPQBXYXLAULEED-UHFFFAOYSA-N
XLogP3.88
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-(4-imidazol-1-ylphenyl)propanamide
CID 31409989
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 157487861
6-N-(1H-benzimidazol-2-ylmethyl)-8-N-(4-imidazol-1-ylphenyl)-7H-purine-6,8-diamine
CID 117093902
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-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129067232
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
CID 751095
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide
CID 134032924
2-anilino-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 30860119
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxamide
CID 71829135
N-(1H-benzimidazol-2-ylmethyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 112791039

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide (CID 117094388) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1csc(Nc2ccc(-n3ccnc3)cc2)n1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is LPQBXYXLAULEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS/c29-20(23-11-19-25-16-3-1-2-4-17(16)26-19)18-12-30-21(27-18)24-14-5-7-15(8-6-14)28-10-9-22-13-28/h1-10,12-13H,11H2,(H,23,29)(H,24,27)(H,25,26).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-imidazol-1-ylanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117094388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).