N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C22H22F3N5O3S — CID 86656884

IUPACN-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESC[C@@H](CO)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C22H22F3N5O3S/c1-12(11-31)7-8-26-19(32)13-3-6-17-16(9-13)27-20(30(17)2)29-21-28-15-5-4-14(10-18(15)34-21)33-22(23,24)25/h3-6,9-10,12,31H,7-8,11H2,1-2H3,(H,26,32)(H,27,28,29)/t12-/m1/s1
InChIKeyBAYVYLHAJQMOFH-GFCCVEGCSA-N
MW493.51 g/mol
LogP4.57
Rot. Bonds8

About N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 86656884) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID86656884
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC NameN-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESC[C@@H](CO)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C22H22F3N5O3S/c1-12(11-31)7-8-26-19(32)13-3-6-17-16(9-13)27-20(30(17)2)29-21-28-15-5-4-14(10-18(15)34-21)33-22(23,24)25/h3-6,9-10,12,31H,7-8,11H2,1-2H3,(H,26,32)(H,27,28,29)/t12-/m1/s1
InChIKeyBAYVYLHAJQMOFH-GFCCVEGCSA-N
XLogP4.57
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[(2S)-2-hydroxypropanoyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360683
N-[2-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 134445448
(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 58397518
3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 87359868
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
1-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656815
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53343083

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 86656884) is N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is C[C@@H](CO)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is BAYVYLHAJQMOFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-12(11-31)7-8-26-19(32)13-3-6-17-16(9-13)27-20(30(17)2)29-21-28-15-5-4-14(10-18(15)34-21)33-22(23,24)25/h3-6,9-10,12,31H,7-8,11H2,1-2H3,(H,26,32)(H,27,28,29)/t12-/m1/s1.
What are the key properties of N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).