N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide

C22H20F3N5O3S — CID 123696153

IUPACN-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)[nH]c2c1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)33-14-6-8-16-18(10-14)34-21(29-16)30-20-27-15-7-1-11(9-17(15)28-20)19(32)26-12-2-4-13(31)5-3-12/h1,6-10,12-13,31H,2-5H2,(H,26,32)(H2,27,28,29,30)
InChIKeyMSKKLXVTHPOPSM-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.85
Rot. Bonds5

About N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide

N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide (PubChem CID 123696153) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
PubChem CID123696153
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC NameN-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)[nH]c2c1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)33-14-6-8-16-18(10-14)34-21(29-16)30-20-27-15-7-1-11(9-17(15)28-20)19(32)26-12-2-4-13(31)5-3-12/h1,6-10,12-13,31H,2-5H2,(H,26,32)(H2,27,28,29,30)
InChIKeyMSKKLXVTHPOPSM-UHFFFAOYSA-N
XLogP4.85
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
CID 123142029
2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 45137916
N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 150175881
2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117092147
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
N-cyclopropyl-2-[(2-methylpyrazol-3-yl)amino]-1,3-benzothiazole-6-carboxamide
CID 117081502
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
CID 117091557

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide (CID 123696153) is N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide is O=C(NC1CCC(O)CC1)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)[nH]c2c1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
The InChIKey is MSKKLXVTHPOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)33-14-6-8-16-18(10-14)34-21(29-16)30-20-27-15-7-1-11(9-17(15)28-20)19(32)26-12-2-4-13(31)5-3-12/h1,6-10,12-13,31H,2-5H2,(H,26,32)(H2,27,28,29,30).
What are the key properties of N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 4.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 123696153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).