(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C21H29N3O2S — CID 11916493

IUPAC(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)o2)cc1C
InChIInChI=1S/C21H29N3O2S/c1-12-9-10-17(11-14(12)3)20-23-24-21(26-20)27-16(5)19(25)22-18-8-6-7-13(2)15(18)4/h9-11,13,15-16,18H,6-8H2,1-5H3,(H,22,25)/t13-,15-,16-,18-/m0/s1
InChIKeyLGYQJQOCLHKFET-MBGYTDRXSA-N
MW387.55 g/mol
LogP4.77
Rot. Bonds5

About (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 11916493) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID11916493
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)o2)cc1C
InChIInChI=1S/C21H29N3O2S/c1-12-9-10-17(11-14(12)3)20-23-24-21(26-20)27-16(5)19(25)22-18-8-6-7-13(2)15(18)4/h9-11,13,15-16,18H,6-8H2,1-5H3,(H,22,25)/t13-,15-,16-,18-/m0/s1
InChIKeyLGYQJQOCLHKFET-MBGYTDRXSA-N
XLogP4.77
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11917177
(2S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 99845157
(2R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7633221
(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7633225
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11909705
(2S)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 129420773
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11916497
(2R)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11945146
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17396987
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9406772
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7412469
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7683508

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 11916493) is (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)o2)cc1C.
What is the InChIKey of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LGYQJQOCLHKFET-MBGYTDRXSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-12-9-10-17(11-14(12)3)20-23-24-21(26-20)27-16(5)19(25)22-18-8-6-7-13(2)15(18)4/h9-11,13,15-16,18H,6-8H2,1-5H3,(H,22,25)/t13-,15-,16-,18-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 387.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 11916493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).