N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine

C14H23ClN2OS — CID 82748423

IUPACN-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)CCCCc1nc(CCl)cs1
InChIInChI=1S/C14H23ClN2OS/c1-11-13(6-8-18-11)17(2)7-4-3-5-14-16-12(9-15)10-19-14/h10-11,13H,3-9H2,1-2H3
InChIKeyRPFAOPPHKUWEHG-UHFFFAOYSA-N
MW302.87 g/mol
LogP3.31
Rot. Bonds7

About N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine

N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine (PubChem CID 82748423) has the molecular formula C14H23ClN2OS and a molecular weight of 302.87 g/mol. Its IUPAC name is N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine.

Molecular Properties

Compound NameN-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine
PubChem CID82748423
Molecular FormulaC14H23ClN2OS
Molecular Weight302.87 g/mol
Exact Mass302.12
IUPAC NameN-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)CCCCc1nc(CCl)cs1
InChIInChI=1S/C14H23ClN2OS/c1-11-13(6-8-18-11)17(2)7-4-3-5-14-16-12(9-15)10-19-14/h10-11,13H,3-9H2,1-2H3
InChIKeyRPFAOPPHKUWEHG-UHFFFAOYSA-N
XLogP3.31
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-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-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine?
The IUPAC name of N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine (CID 82748423) is N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine.
What is the SMILES notation for N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine?
The canonical SMILES for N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine is CC1OCCC1N(C)CCCCc1nc(CCl)cs1.
What is the InChIKey of N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine?
The InChIKey is RPFAOPPHKUWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2OS/c1-11-13(6-8-18-11)17(2)7-4-3-5-14-16-12(9-15)10-19-14/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine?
N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine has a molecular weight of 302.87 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine is sourced from PubChem (CID 82748423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).