(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one

C13H20N4O2S2 — CID 42000514

IUPAC(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCC[C@H]1Sc1nnc(NC[C@@H]2CCCO2)s1
InChIInChI=1S/C13H20N4O2S2/c18-11-10(5-1-2-6-14-11)20-13-17-16-12(21-13)15-8-9-4-3-7-19-9/h9-10H,1-8H2,(H,14,18)(H,15,16)/t9-,10+/m0/s1
InChIKeySGTPEOWYXXQNPO-VHSXEESVSA-N
MW328.46 g/mol
LogP1.89
Rot. Bonds5

About (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one

(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 42000514) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID42000514
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCC[C@H]1Sc1nnc(NC[C@@H]2CCCO2)s1
InChIInChI=1S/C13H20N4O2S2/c18-11-10(5-1-2-6-14-11)20-13-17-16-12(21-13)15-8-9-4-3-7-19-9/h9-10H,1-8H2,(H,14,18)(H,15,16)/t9-,10+/m0/s1
InChIKeySGTPEOWYXXQNPO-VHSXEESVSA-N
XLogP1.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
CID 95145854
3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42888331
3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 46508105
(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42009220
5-methyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 64915572
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771
N-(2-methylpropyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51258901
4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 71848210
N-[[(2S)-oxolan-2-yl]methyl]-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 40811966

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (CID 42000514) is (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is O=C1NCCCC[C@H]1Sc1nnc(NC[C@@H]2CCCO2)s1.
What is the InChIKey of (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is SGTPEOWYXXQNPO-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c18-11-10(5-1-2-6-14-11)20-13-17-16-12(21-13)15-8-9-4-3-7-19-9/h9-10H,1-8H2,(H,14,18)(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 328.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 42000514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).