(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide

C18H21F3N2O2S2 — CID 97317284

IUPAC(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide
SMILESCS[C@@H]1CCC[C@H](NC(=O)C[C@@](O)(c2nc3ccccc3s2)C(F)(F)F)C1
InChIInChI=1S/C18H21F3N2O2S2/c1-26-12-6-4-5-11(9-12)22-15(24)10-17(25,18(19,20)21)16-23-13-7-2-3-8-14(13)27-16/h2-3,7-8,11-12,25H,4-6,9-10H2,1H3,(H,22,24)/t11-,12+,17+/m0/s1
InChIKeyJHNSJATZDDQSIB-XWCIJXRUSA-N
MW418.51 g/mol
LogP4.23
Rot. Bonds5

About (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide

(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide (PubChem CID 97317284) has the molecular formula C18H21F3N2O2S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide
PubChem CID97317284
Molecular FormulaC18H21F3N2O2S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC Name(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide
SMILESCS[C@@H]1CCC[C@H](NC(=O)C[C@@](O)(c2nc3ccccc3s2)C(F)(F)F)C1
InChIInChI=1S/C18H21F3N2O2S2/c1-26-12-6-4-5-11(9-12)22-15(24)10-17(25,18(19,20)21)16-23-13-7-2-3-8-14(13)27-16/h2-3,7-8,11-12,25H,4-6,9-10H2,1H3,(H,22,24)/t11-,12+,17+/m0/s1
InChIKeyJHNSJATZDDQSIB-XWCIJXRUSA-N
XLogP4.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide
CID 26007926
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
3-(1,3-benzothiazol-2-yl)-1-(4-cyclopentylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 112815526
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(2-morpholin-4-ylpropyl)butanamide
CID 112820591
3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 51930213
3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide?
The IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide (CID 97317284) is (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide.
What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide?
The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide is CS[C@@H]1CCC[C@H](NC(=O)C[C@@](O)(c2nc3ccccc3s2)C(F)(F)F)C1.
What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide?
The InChIKey is JHNSJATZDDQSIB-XWCIJXRUSA-N. The full InChI is InChI=1S/C18H21F3N2O2S2/c1-26-12-6-4-5-11(9-12)22-15(24)10-17(25,18(19,20)21)16-23-13-7-2-3-8-14(13)27-16/h2-3,7-8,11-12,25H,4-6,9-10H2,1H3,(H,22,24)/t11-,12+,17+/m0/s1.
What are the key properties of (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide?
(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide has a molecular weight of 418.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide is sourced from PubChem (CID 97317284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).