N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide

C25H31F3N6OS — CID 134445478

IUPACN-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide
SMILESC=Nc1ccc(C(F)(F)F)cc1SCNc1nc2cc(C(=O)NCCCN(CC)CC)ccc2n1C
InChIInChI=1S/C25H31F3N6OS/c1-5-34(6-2)13-7-12-30-23(35)17-8-11-21-20(14-17)32-24(33(21)4)31-16-36-22-15-18(25(26,27)28)9-10-19(22)29-3/h8-11,14-15H,3,5-7,12-13,16H2,1-2,4H3,(H,30,35)(H,31,32)
InChIKeyNXGLRIFRERPGJU-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.55
Rot. Bonds12

About N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide

N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide (PubChem CID 134445478) has the molecular formula C25H31F3N6OS and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide
PubChem CID134445478
Molecular FormulaC25H31F3N6OS
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC NameN-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide
SMILESC=Nc1ccc(C(F)(F)F)cc1SCNc1nc2cc(C(=O)NCCCN(CC)CC)ccc2n1C
InChIInChI=1S/C25H31F3N6OS/c1-5-34(6-2)13-7-12-30-23(35)17-8-11-21-20(14-17)32-24(33(21)4)31-16-36-22-15-18(25(26,27)28)9-10-19(22)29-3/h8-11,14-15H,3,5-7,12-13,16H2,1-2,4H3,(H,30,35)(H,31,32)
InChIKeyNXGLRIFRERPGJU-UHFFFAOYSA-N
XLogP5.55
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide
CID 134445473
N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 21101104
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
1-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360012
ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate
CID 155083820
N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656984
2,3-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]quinoxaline-6-carboxamide
CID 108542144
N-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-4-fluorobenzamide
CID 90719945
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
N-[3-(diethylamino)propyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796560
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide (CID 134445478) is N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide is C=Nc1ccc(C(F)(F)F)cc1SCNc1nc2cc(C(=O)NCCCN(CC)CC)ccc2n1C.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide?
The InChIKey is NXGLRIFRERPGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6OS/c1-5-34(6-2)13-7-12-30-23(35)17-8-11-21-20(14-17)32-24(33(21)4)31-16-36-22-15-18(25(26,27)28)9-10-19(22)29-3/h8-11,14-15H,3,5-7,12-13,16H2,1-2,4H3,(H,30,35)(H,31,32).
What are the key properties of N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide?
N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide is sourced from PubChem (CID 134445478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).