3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole

C13H22N4S — CID 99811991

IUPAC3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCC[C@H](N3CCCC3)C2)n1
InChIInChI=1S/C13H22N4S/c1-11-14-13(18-15-11)17-9-3-2-6-12(10-17)16-7-4-5-8-16/h12H,2-10H2,1H3/t12-/m0/s1
InChIKeyYDOCIWKGDWBSPH-LBPRGKRZSA-N
MW266.41 g/mol
LogP2.30
Rot. Bonds2

About 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole

3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 99811991) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole
PubChem CID99811991
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCC[C@H](N3CCCC3)C2)n1
InChIInChI=1S/C13H22N4S/c1-11-14-13(18-15-11)17-9-3-2-6-12(10-17)16-7-4-5-8-16/h12H,2-10H2,1H3/t12-/m0/s1
InChIKeyYDOCIWKGDWBSPH-LBPRGKRZSA-N
XLogP2.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole (CID 99811991) is 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole is Cc1nsc(N2CCCC[C@H](N3CCCC3)C2)n1.
What is the InChIKey of 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is YDOCIWKGDWBSPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4S/c1-11-14-13(18-15-11)17-9-3-2-6-12(10-17)16-7-4-5-8-16/h12H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole?
3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 266.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 99811991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).