4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one

C11H16ClN3OS — CID 63606160

IUPAC4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1nc(CCl)cs1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)10(16)13-3-4-15(11)6-9-14-8(5-12)7-17-9/h7H,3-6H2,1-2H3,(H,13,16)
InChIKeyBJEDBHQIHNPERR-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.59
Rot. Bonds3

About 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one

4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63606160) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
PubChem CID63606160
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1nc(CCl)cs1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)10(16)13-3-4-15(11)6-9-14-8(5-12)7-17-9/h7H,3-6H2,1-2H3,(H,13,16)
InChIKeyBJEDBHQIHNPERR-UHFFFAOYSA-N
XLogP1.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 63606160) is 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1Cc1nc(CCl)cs1.
What is the InChIKey of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is BJEDBHQIHNPERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-11(2)10(16)13-3-4-15(11)6-9-14-8(5-12)7-17-9/h7H,3-6H2,1-2H3,(H,13,16).
What are the key properties of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 273.79 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).