(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C18H20F3N3O3S — CID 9487644

IUPAC(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O3S/c1-11(28-17-24-23-16(26-17)12-5-3-2-4-6-12)15(25)22-13-7-9-14(10-8-13)27-18(19,20)21/h7-12H,2-6H2,1H3,(H,22,25)/t11-/m0/s1
InChIKeyRXVRSDFXJTZHBY-NSHDSACASA-N
MW415.44 g/mol
LogP5.14
Rot. Bonds6

About (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide

(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 9487644) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID9487644
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O3S/c1-11(28-17-24-23-16(26-17)12-5-3-2-4-6-12)15(25)22-13-7-9-14(10-8-13)27-18(19,20)21/h7-12H,2-6H2,1H3,(H,22,25)/t11-/m0/s1
InChIKeyRXVRSDFXJTZHBY-NSHDSACASA-N
XLogP5.14
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
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2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
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(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8723260
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7405057
N-[4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 9487650
1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 42988116
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51128680
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 112815696
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46402789
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18275346
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 9487644) is (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide is C[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is RXVRSDFXJTZHBY-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-11(28-17-24-23-16(26-17)12-5-3-2-4-6-12)15(25)22-13-7-9-14(10-8-13)27-18(19,20)21/h7-12H,2-6H2,1H3,(H,22,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 415.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 9487644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).