4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione

C13H18ClN3O2S — CID 66073494

IUPAC4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H18ClN3O2S/c1-9-13(19)16-11(18)7-17(9)5-3-2-4-12-15-10(6-14)8-20-12/h8-9H,2-7H2,1H3,(H,16,18,19)
InChIKeyJYBGLFJZUMKHRJ-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.55
Rot. Bonds6

About 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione

4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione (PubChem CID 66073494) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
PubChem CID66073494
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H18ClN3O2S/c1-9-13(19)16-11(18)7-17(9)5-3-2-4-12-15-10(6-14)8-20-12/h8-9H,2-7H2,1H3,(H,16,18,19)
InChIKeyJYBGLFJZUMKHRJ-UHFFFAOYSA-N
XLogP1.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
CID 63606669
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
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
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
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475586
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
CID 63769730
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylimidazolidine-2,4-dione
CID 43138467
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
CID 107457594
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide
CID 83096261

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione (CID 66073494) is 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1CCCCc1nc(CCl)cs1.
What is the InChIKey of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione?
The InChIKey is JYBGLFJZUMKHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-9-13(19)16-11(18)7-17(9)5-3-2-4-12-15-10(6-14)8-20-12/h8-9H,2-7H2,1H3,(H,16,18,19).
What are the key properties of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione?
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione has a molecular weight of 315.83 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66073494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).