4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one

C13H20ClN3OS — CID 63606669

IUPAC4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H20ClN3OS/c1-10-13(18)15-5-7-17(10)6-3-2-4-12-16-11(8-14)9-19-12/h9-10H,2-8H2,1H3,(H,15,18)
InChIKeyYYHQNWMPLVAIAS-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.02
Rot. Bonds6

About 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one

4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one (PubChem CID 63606669) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
PubChem CID63606669
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H20ClN3OS/c1-10-13(18)15-5-7-17(10)6-3-2-4-12-16-11(8-14)9-19-12/h9-10H,2-8H2,1H3,(H,15,18)
InChIKeyYYHQNWMPLVAIAS-UHFFFAOYSA-N
XLogP2.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.02
H-Bond Donors ≤ 51
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 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
CID 66073494
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
4-(chloromethyl)-2-[4-(2,3-dimethylpiperidin-1-yl)butyl]-1,3-thiazole
CID 55040233
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
CID 104680243
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide
CID 83104699
4-(3-aminopropyl)-3-methylpiperazin-2-one
CID 63594919
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-(2-methyl-3-oxopiperazin-1-yl)butanoic acid
CID 63606812
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475586

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one (CID 63606669) is 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1CCCCc1nc(CCl)cs1.
What is the InChIKey of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one?
The InChIKey is YYHQNWMPLVAIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-10-13(18)15-5-7-17(10)6-3-2-4-12-16-11(8-14)9-19-12/h9-10H,2-8H2,1H3,(H,15,18).
What are the key properties of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one?
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one has a molecular weight of 301.84 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63606669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).