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

C26H23F3N6OS — CID 59522596

IUPACN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1cc2nc(Nc3ccccc3C(F)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C26H23F3N6OS/c1-3-35(4-2)22-13-21-20(33-25(34-21)32-18-8-6-5-7-17(18)26(27,28)29)12-16(22)24(36)31-15-9-10-19-23(11-15)37-14-30-19/h5-14H,3-4H2,1-2H3,(H,31,36)(H2,32,33,34)
InChIKeyIMCIDSUBUQHZGD-UHFFFAOYSA-N
MW524.57 g/mol
LogP7.03
Rot. Bonds7

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

N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide (PubChem CID 59522596) has the molecular formula C26H23F3N6OS and a molecular weight of 524.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
PubChem CID59522596
Molecular FormulaC26H23F3N6OS
Molecular Weight524.57 g/mol
Exact Mass524.16
IUPAC NameN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1cc2nc(Nc3ccccc3C(F)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C26H23F3N6OS/c1-3-35(4-2)22-13-21-20(33-25(34-21)32-18-8-6-5-7-17(18)26(27,28)29)12-16(22)24(36)31-15-9-10-19-23(11-15)37-14-30-19/h5-14H,3-4H2,1-2H3,(H,31,36)(H2,32,33,34)
InChIKeyIMCIDSUBUQHZGD-UHFFFAOYSA-N
XLogP7.03
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 57.03
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-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide (CID 59522596) is N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide is CCN(CC)c1cc2nc(Nc3ccccc3C(F)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
The InChIKey is IMCIDSUBUQHZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6OS/c1-3-35(4-2)22-13-21-20(33-25(34-21)32-18-8-6-5-7-17(18)26(27,28)29)12-16(22)24(36)31-15-9-10-19-23(11-15)37-14-30-19/h5-14H,3-4H2,1-2H3,(H,31,36)(H2,32,33,34).
What are the key properties of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 7.03, 7 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-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59522596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).