N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C16H17F3N2O2S — CID 70682776

IUPACN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H17F3N2O2S/c17-16(18,19)10-3-1-9(2-4-10)15(23)20-11-5-6-13-12(7-11)21-14(8-22)24-13/h5-7,9-10,22H,1-4,8H2,(H,20,23)
InChIKeyMUMPITGGJGVJOT-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.10
Rot. Bonds3

About N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 70682776) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID70682776
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H17F3N2O2S/c17-16(18,19)10-3-1-9(2-4-10)15(23)20-11-5-6-13-12(7-11)21-14(8-22)24-13/h5-7,9-10,22H,1-4,8H2,(H,20,23)
InChIKeyMUMPITGGJGVJOT-UHFFFAOYSA-N
XLogP4.10
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11716861
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 11384552
N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106832051
N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropanecarbonylamino)benzamide
CID 38135778
N-(3-amino-5-fluorophenyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107333937
N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide;hydrochloride
CID 146057643
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,4-dimethoxy-2-methylbenzamide
CID 69322169
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385413
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-4-carboxamide
CID 16830604
4-amino-N-(1-benzothiophen-5-yl)cyclohexane-1-carboxamide
CID 60848684
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 70682776) is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1ccc2sc(CO)nc2c1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is MUMPITGGJGVJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c17-16(18,19)10-3-1-9(2-4-10)15(23)20-11-5-6-13-12(7-11)21-14(8-22)24-13/h5-7,9-10,22H,1-4,8H2,(H,20,23).
What are the key properties of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 70682776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).