[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C13H19ClN2OS — CID 114033541

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC(C(C)Cl)CC2)s1
InChIInChI=1S/C13H19ClN2OS/c1-8(14)11-4-6-16(7-5-11)13(17)12-9(2)15-10(3)18-12/h8,11H,4-7H2,1-3H3
InChIKeyNFFUGWPACAEFBM-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.24
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 114033541) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID114033541
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC(C(C)Cl)CC2)s1
InChIInChI=1S/C13H19ClN2OS/c1-8(14)11-4-6-16(7-5-11)13(17)12-9(2)15-10(3)18-12/h8,11H,4-7H2,1-3H3
InChIKeyNFFUGWPACAEFBM-UHFFFAOYSA-N
XLogP3.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 103807604
cyclopropyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 32890593
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 103805034
(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 104872448
cyclopentyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 36515172
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581415
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 103887558
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95274470
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 106838953
(2R)-2-cyclohexyl-2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetonitrile
CID 94668481
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889178
(4R)-3-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 23909948

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 114033541) is [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC(C(C)Cl)CC2)s1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is NFFUGWPACAEFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-8(14)11-4-6-16(7-5-11)13(17)12-9(2)15-10(3)18-12/h8,11H,4-7H2,1-3H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 286.83 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 114033541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).