2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide

C22H17N5OS — CID 117093180

IUPAC2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(Nc3ccccc3)sc2c1
InChIInChI=1S/C22H17N5OS/c28-21(23-13-20-25-16-8-4-5-9-17(16)26-20)14-10-11-18-19(12-14)29-22(27-18)24-15-6-2-1-3-7-15/h1-12H,13H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyPPEHFOAMSJOAKS-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.85
Rot. Bonds5

About 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide

2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 117093180) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID117093180
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(Nc3ccccc3)sc2c1
InChIInChI=1S/C22H17N5OS/c28-21(23-13-20-25-16-8-4-5-9-17(16)26-20)14-10-11-18-19(12-14)29-22(27-18)24-15-6-2-1-3-7-15/h1-12H,13H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyPPEHFOAMSJOAKS-UHFFFAOYSA-N
XLogP4.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094575
N-(1H-benzimidazol-2-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 21008804
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 117086818
N-(1H-benzimidazol-2-ylmethyl)-2,3-diethylquinoxaline-6-carboxamide
CID 21008774
N-(1H-benzimidazol-2-ylmethyl)-4-(phenylsulfamoyl)benzamide
CID 18105180
N-(1H-benzimidazol-2-ylmethyl)-3-fluoro-4-methylbenzamide
CID 18105208
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
N-[6-[3-(1H-benzimidazol-2-yl)propanoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 20930895
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 70065972
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710
N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
CID 117091557

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 117093180) is 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(Nc3ccccc3)sc2c1.
What is the InChIKey of 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is PPEHFOAMSJOAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c28-21(23-13-20-25-16-8-4-5-9-17(16)26-20)14-10-11-18-19(12-14)29-22(27-18)24-15-6-2-1-3-7-15/h1-12H,13H2,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide?
2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117093180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).