(2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

C12H19N3OS2 — CID 98309879

IUPAC(2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nncs1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C12H19N3OS2/c1-8-5-3-4-6-10(8)14-11(16)9(2)18-12-15-13-7-17-12/h7-10H,3-6H2,1-2H3,(H,14,16)/t8-,9-,10+/m0/s1
InChIKeyBOGLQABICGZLGB-LPEHRKFASA-N
MW285.44 g/mol
LogP2.71
Rot. Bonds4

About (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

(2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (PubChem CID 98309879) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
PubChem CID98309879
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name(2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nncs1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C12H19N3OS2/c1-8-5-3-4-6-10(8)14-11(16)9(2)18-12-15-13-7-17-12/h7-10H,3-6H2,1-2H3,(H,14,16)/t8-,9-,10+/m0/s1
InChIKeyBOGLQABICGZLGB-LPEHRKFASA-N
XLogP2.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 98325388
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11913602
N-propan-2-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51184249
(2S)-N-(cyclobutylmethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 94193477
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11934495
(2R)-2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 124730176
(2R)-N-(1-phenylpiperidin-4-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 94533498
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7816533
(2R)-2-(4-fluorophenyl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7553892
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889406
N-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51122435
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11930537

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (CID 98309879) is (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is C[C@H](Sc1nncs1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The InChIKey is BOGLQABICGZLGB-LPEHRKFASA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-8-5-3-4-6-10(8)14-11(16)9(2)18-12-15-13-7-17-12/h7-10H,3-6H2,1-2H3,(H,14,16)/t8-,9-,10+/m0/s1.
What are the key properties of (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
(2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide has a molecular weight of 285.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 98309879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).