5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

C25H28F3N5OS — CID 58397435

IUPAC5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C25H28F3N5OS/c1-4-33(5-2)13-7-6-8-21(34)16-9-12-20-19(14-16)29-23(32(20)3)31-24-30-18-11-10-17(25(26,27)28)15-22(18)35-24/h9-12,14-15H,4-8,13H2,1-3H3,(H,29,30,31)
InChIKeyDPMWKZLRLMYYBU-UHFFFAOYSA-N
MW503.59 g/mol
LogP6.64
Rot. Bonds10

About 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 58397435) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
PubChem CID58397435
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC Name5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C25H28F3N5OS/c1-4-33(5-2)13-7-6-8-21(34)16-9-12-20-19(14-16)29-23(32(20)3)31-24-30-18-11-10-17(25(26,27)28)15-22(18)35-24/h9-12,14-15H,4-8,13H2,1-3H3,(H,29,30,31)
InChIKeyDPMWKZLRLMYYBU-UHFFFAOYSA-N
XLogP6.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25153946
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 5062408
N-cyclohexyl-N-methyl-1-phenethyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10163233
phenyl-(2-thiazol-4-yl-1H-benzoimidazol-5-yl)-methanone
CID 11587570
(R)-1-((1-acryloylpyrrolidin-2-yl)methyl)-2-(5-(difluoromethyl)-thiophene-2-carboxamido)-N-neopentyl-1H-benzo[d]imidazole-5-carboxamide
CID 90045159
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
CID 90045177
N-(1-propylbenzimidazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 16279319
N-[5-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 25510950

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The IUPAC name of 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 58397435) is 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.
What is the SMILES notation for 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The canonical SMILES for 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is CCN(CC)CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.
What is the InChIKey of 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The InChIKey is DPMWKZLRLMYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-4-33(5-2)13-7-6-8-21(34)16-9-12-20-19(14-16)29-23(32(20)3)31-24-30-18-11-10-17(25(26,27)28)15-22(18)35-24/h9-12,14-15H,4-8,13H2,1-3H3,(H,29,30,31).
What are the key properties of 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 503.59 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 58397435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).