3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine

C20H32N6S — CID 20926620

IUPAC3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine
SMILESc1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C20H32N6S/c1-2-4-12-24(11-3-1)13-8-10-21-17-18-9-7-16-26(18)20-23-22-19(27-20)25-14-5-6-15-25/h7,9,16,21H,1-6,8,10-15,17H2
InChIKeySLFGZFSOQDVOEW-UHFFFAOYSA-N
MW388.59 g/mol
LogP3.28
Rot. Bonds8

About 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine

3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 20926620) has the molecular formula C20H32N6S and a molecular weight of 388.59 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine
PubChem CID20926620
Molecular FormulaC20H32N6S
Molecular Weight388.59 g/mol
Exact Mass388.24
IUPAC Name3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine
SMILESc1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C20H32N6S/c1-2-4-12-24(11-3-1)13-8-10-21-17-18-9-7-16-26(18)20-23-22-19(27-20)25-14-5-6-15-25/h7,9,16,21H,1-6,8,10-15,17H2
InChIKeySLFGZFSOQDVOEW-UHFFFAOYSA-N
XLogP3.28
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine 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-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine (CID 20926620) is 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine is c1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCCC3)s2)c1.
What is the InChIKey of 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is SLFGZFSOQDVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S/c1-2-4-12-24(11-3-1)13-8-10-21-17-18-9-7-16-26(18)20-23-22-19(27-20)25-14-5-6-15-25/h7,9,16,21H,1-6,8,10-15,17H2.
What are the key properties of 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine?
3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 388.59 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 20926620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).