2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone

C12H18ClN3OS — CID 113392188

IUPAC2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
SMILESCN1CCC(N(C)c2nc(C(=O)CCl)cs2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-15-5-3-9(4-6-15)16(2)12-14-10(8-18-12)11(17)7-13/h8-9H,3-7H2,1-2H3
InChIKeyXVVXEUAVFGVVGP-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.10
Rot. Bonds4

About 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone

2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone (PubChem CID 113392188) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
PubChem CID113392188
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
SMILESCN1CCC(N(C)c2nc(C(=O)CCl)cs2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-15-5-3-9(4-6-15)16(2)12-14-10(8-18-12)11(17)7-13/h8-9H,3-7H2,1-2H3
InChIKeyXVVXEUAVFGVVGP-UHFFFAOYSA-N
XLogP2.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-(2-(piperidin-1-yl)-1,3-thiazol-4-yl)ethan-1-one hydrochloride
CID 122163802
2-Chloro-1-[2-(piperidin-1-yl)-1,3-thiazol-4-yl]ethan-1-one
CID 4868384
2-Chloro-1-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 104256648
2-Chloro-1-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 104256713
2-Chloro-1-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 104256716
2-Chloro-1-[2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 104256717
2-Chloro-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethanone
CID 104256747
2-Chloro-1-[2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazol-4-yl]ethanone
CID 104256803
2-Chloro-1-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]ethanone
CID 104256804
2-Chloro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]ethanone
CID 104256805
2-Chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 113392216
2-Chloro-1-[2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazol-4-yl]ethanone
CID 116316511

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone (CID 113392188) is 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone is CN1CCC(N(C)c2nc(C(=O)CCl)cs2)CC1.
What is the InChIKey of 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
The InChIKey is XVVXEUAVFGVVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-15-5-3-9(4-6-15)16(2)12-14-10(8-18-12)11(17)7-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 287.82 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 113392188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).