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

C14H21ClN2OS — CID 104680243

IUPAC1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(CCCCc2nc(CCl)cs2)C1=O
InChIInChI=1S/C14H21ClN2OS/c1-11-5-4-8-17(14(11)18)7-3-2-6-13-16-12(9-15)10-19-13/h10-11H,2-9H2,1H3
InChIKeyDCDJUIAKSFGOTF-UHFFFAOYSA-N
MW300.86 g/mol
LogP3.46
Rot. Bonds6

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

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one (PubChem CID 104680243) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
PubChem CID104680243
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(CCCCc2nc(CCl)cs2)C1=O
InChIInChI=1S/C14H21ClN2OS/c1-11-5-4-8-17(14(11)18)7-3-2-6-13-16-12(9-15)10-19-13/h10-11H,2-9H2,1H3
InChIKeyDCDJUIAKSFGOTF-UHFFFAOYSA-N
XLogP3.46
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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]-4-methylpiperazine-2,3-dione
CID 62928945
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79927960
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
CID 63606669
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
CID 66073494
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
CID 63769730
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370631

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one (CID 104680243) is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one is CC1CCCN(CCCCc2nc(CCl)cs2)C1=O.
What is the InChIKey of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one?
The InChIKey is DCDJUIAKSFGOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-11-5-4-8-17(14(11)18)7-3-2-6-13-16-12(9-15)10-19-13/h10-11H,2-9H2,1H3.
What are the key properties of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one?
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one has a molecular weight of 300.86 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104680243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).