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

C15H16ClN3OS — CID 43320465

IUPAC4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cccc(-c3nc(CCl)cs3)c2)CCN1
InChIInChI=1S/C15H16ClN3OS/c16-7-13-10-21-15(18-13)12-3-1-2-11(6-12)8-19-5-4-17-14(20)9-19/h1-3,6,10H,4-5,7-9H2,(H,17,20)
InChIKeyDVNYMDAUNUDRTO-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.48
Rot. Bonds4

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

4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one (PubChem CID 43320465) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one
PubChem CID43320465
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cccc(-c3nc(CCl)cs3)c2)CCN1
InChIInChI=1S/C15H16ClN3OS/c16-7-13-10-21-15(18-13)12-3-1-2-11(6-12)8-19-5-4-17-14(20)9-19/h1-3,6,10H,4-5,7-9H2,(H,17,20)
InChIKeyDVNYMDAUNUDRTO-UHFFFAOYSA-N
XLogP2.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one
CID 43320542
4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one
CID 70070501
4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
CID 135884216
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazin-2-one
CID 8548455
4-[[3-(2-amino-5-methoxy-6-methyl-3-pyridinyl)phenyl]methyl]piperazin-2-one
CID 170504762
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195276
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 36925300
4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 8962629
2-[2-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 82135838
4-[(6-amino-2-pyridinyl)methyl]piperazin-2-one
CID 79243693
4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one
CID 65366352

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one (CID 43320465) is 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one is O=C1CN(Cc2cccc(-c3nc(CCl)cs3)c2)CCN1.
What is the InChIKey of 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one?
The InChIKey is DVNYMDAUNUDRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c16-7-13-10-21-15(18-13)12-3-1-2-11(6-12)8-19-5-4-17-14(20)9-19/h1-3,6,10H,4-5,7-9H2,(H,17,20).
What are the key properties of 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one?
4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one has a molecular weight of 321.83 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 43320465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).