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

C26H23F3N6O2S — CID 123194536

IUPACN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1cc2nc(Nc3ccccc3OC(F)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C26H23F3N6O2S/c1-3-35(4-2)21-13-20-19(12-16(21)24(36)31-15-9-10-18-23(11-15)38-14-30-18)33-25(34-20)32-17-7-5-6-8-22(17)37-26(27,28)29/h5-14H,3-4H2,1-2H3,(H,31,36)(H2,32,33,34)
InChIKeyVKEMVALTKVVDEU-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.91
Rot. Bonds8

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

N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide (PubChem CID 123194536) has the molecular formula C26H23F3N6O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide
PubChem CID123194536
Molecular FormulaC26H23F3N6O2S
Molecular Weight540.57 g/mol
Exact Mass540.16
IUPAC NameN-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1cc2nc(Nc3ccccc3OC(F)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C26H23F3N6O2S/c1-3-35(4-2)21-13-20-19(12-16(21)24(36)31-15-9-10-18-23(11-15)38-14-30-18)33-25(34-20)32-17-7-5-6-8-22(17)37-26(27,28)29/h5-14H,3-4H2,1-2H3,(H,31,36)(H2,32,33,34)
InChIKeyVKEMVALTKVVDEU-UHFFFAOYSA-N
XLogP6.91
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide (CID 123194536) is N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide is CCN(CC)c1cc2nc(Nc3ccccc3OC(F)(F)F)[nH]c2cc1C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide?
The InChIKey is VKEMVALTKVVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c1-3-35(4-2)21-13-20-19(12-16(21)24(36)31-15-9-10-18-23(11-15)38-14-30-18)33-25(34-20)32-17-7-5-6-8-22(17)37-26(27,28)29/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-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide?
N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-6-(diethylamino)-2-[2-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 123194536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).