2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole

C9H15N3S — CID 16787685

IUPAC2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCNCC2)n1
InChIInChI=1S/C9H15N3S/c1-8-7-13-9(11-8)12-5-2-3-10-4-6-12/h7,10H,2-6H2,1H3
InChIKeyAOOHBXBPTPTBLB-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.25
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole

2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole (PubChem CID 16787685) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole
PubChem CID16787685
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCNCC2)n1
InChIInChI=1S/C9H15N3S/c1-8-7-13-9(11-8)12-5-2-3-10-4-6-12/h7,10H,2-6H2,1H3
InChIKeyAOOHBXBPTPTBLB-UHFFFAOYSA-N
XLogP1.25
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole 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 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole (CID 16787685) is 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole is Cc1csc(N2CCCNCC2)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole?
The InChIKey is AOOHBXBPTPTBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-8-7-13-9(11-8)12-5-2-3-10-4-6-12/h7,10H,2-6H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole?
2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole has a molecular weight of 197.31 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 16787685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).