1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride

C10H16ClN3OS — CID 54592859

IUPAC1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
SMILESCc1ncsc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C10H15N3OS.ClH/c1-8-9(15-7-12-8)10(14)13-5-2-3-11-4-6-13;/h7,11H,2-6H2,1H3;1H
InChIKeyWKKAWNBWWDDZFG-UHFFFAOYSA-N
MW261.78 g/mol
LogP1.31
Rot. Bonds1

About 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride

1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride (PubChem CID 54592859) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
PubChem CID54592859
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
SMILESCc1ncsc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C10H15N3OS.ClH/c1-8-9(15-7-12-8)10(14)13-5-2-3-11-4-6-13;/h7,11H,2-6H2,1H3;1H
InChIKeyWKKAWNBWWDDZFG-UHFFFAOYSA-N
XLogP1.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride 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 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride (CID 54592859) is 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride is Cc1ncsc1C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
The InChIKey is WKKAWNBWWDDZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS.ClH/c1-8-9(15-7-12-8)10(14)13-5-2-3-11-4-6-13;/h7,11H,2-6H2,1H3;1H.
What are the key properties of 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride has a molecular weight of 261.78 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 54592859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).