3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide

C17H19F3N2OS — CID 51930213

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2OS/c18-17(19,20)11-4-3-5-12(10-11)21-15(23)8-9-16-22-13-6-1-2-7-14(13)24-16/h1-2,6-7,11-12H,3-5,8-10H2,(H,21,23)/t11-,12+/m1/s1
InChIKeyMQEKCQWBLQGOSA-NEPJUHHUSA-N
MW356.41 g/mol
LogP4.47
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide (PubChem CID 51930213) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
PubChem CID51930213
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2OS/c18-17(19,20)11-4-3-5-12(10-11)21-15(23)8-9-16-22-13-6-1-2-7-14(13)24-16/h1-2,6-7,11-12H,3-5,8-10H2,(H,21,23)/t11-,12+/m1/s1
InChIKeyMQEKCQWBLQGOSA-NEPJUHHUSA-N
XLogP4.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
3-(2-hydroxyphenyl)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 31061764
3-(2-aminophenyl)-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 120608500
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 17440094
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
CID 119478669
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide (CID 51930213) is 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide is O=C(CCc1nc2ccccc2s1)N[C@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
The InChIKey is MQEKCQWBLQGOSA-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c18-17(19,20)11-4-3-5-12(10-11)21-15(23)8-9-16-22-13-6-1-2-7-14(13)24-16/h1-2,6-7,11-12H,3-5,8-10H2,(H,21,23)/t11-,12+/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide has a molecular weight of 356.41 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide is sourced from PubChem (CID 51930213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).