N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide

C27H26F2N6OS — CID 143527230

IUPACN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1cc2nc(Nc3ccccc3C(C)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C27H26F2N6OS/c1-4-35(5-2)23-14-22-21(33-26(34-22)32-19-9-7-6-8-18(19)27(3,28)29)13-17(23)25(36)31-16-10-11-20-24(12-16)37-15-30-20/h6-15H,4-5H2,1-3H3,(H,31,36)(H2,32,33,34)
InChIKeyHQVJYZPBOTUUKM-UHFFFAOYSA-N
MW520.61 g/mol
LogP7.13
Rot. Bonds8

About N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide

N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide (PubChem CID 143527230) has the molecular formula C27H26F2N6OS and a molecular weight of 520.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide
PubChem CID143527230
Molecular FormulaC27H26F2N6OS
Molecular Weight520.61 g/mol
Exact Mass520.19
IUPAC NameN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1cc2nc(Nc3ccccc3C(C)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C27H26F2N6OS/c1-4-35(5-2)23-14-22-21(33-26(34-22)32-19-9-7-6-8-18(19)27(3,28)29)13-17(23)25(36)31-16-10-11-20-24(12-16)37-15-30-20/h6-15H,4-5H2,1-3H3,(H,31,36)(H2,32,33,34)
InChIKeyHQVJYZPBOTUUKM-UHFFFAOYSA-N
XLogP7.13
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide (CID 143527230) is N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide is CCN(CC)c1cc2nc(Nc3ccccc3C(C)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide?
The InChIKey is HQVJYZPBOTUUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6OS/c1-4-35(5-2)23-14-22-21(33-26(34-22)32-19-9-7-6-8-18(19)27(3,28)29)13-17(23)25(36)31-16-10-11-20-24(12-16)37-15-30-20/h6-15H,4-5H2,1-3H3,(H,31,36)(H2,32,33,34).
What are the key properties of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide?
N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(1,1-difluoroethyl)anilino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143527230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).