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

C13H23N3OS — CID 80620044

IUPACN-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC2CCCCC2)s1
InChIInChI=1S/C13H23N3OS/c1-2-8-14-9-12-15-16-13(18-12)17-10-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3
InChIKeyPBIZADZQCKUVEB-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.00
Rot. Bonds7

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

N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80620044) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80620044
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC2CCCCC2)s1
InChIInChI=1S/C13H23N3OS/c1-2-8-14-9-12-15-16-13(18-12)17-10-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3
InChIKeyPBIZADZQCKUVEB-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-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 N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80620044) is N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OCC2CCCCC2)s1.
What is the InChIKey of N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is PBIZADZQCKUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-2-8-14-9-12-15-16-13(18-12)17-10-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3.
What are the key properties of N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80620044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).