[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C11H15ClN2OS — CID 114801324

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(CCCl)C2)cs1
InChIInChI=1S/C11H15ClN2OS/c1-8-13-10(7-16-8)11(15)14-5-3-9(6-14)2-4-12/h7,9H,2-6H2,1H3
InChIKeyAYLIODPDWQQKIP-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.54
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 114801324) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID114801324
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(CCCl)C2)cs1
InChIInChI=1S/C11H15ClN2OS/c1-8-13-10(7-16-8)11(15)14-5-3-9(6-14)2-4-12/h7,9H,2-6H2,1H3
InChIKeyAYLIODPDWQQKIP-UHFFFAOYSA-N
XLogP2.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.54
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

[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80667838
[4-(2-aminoethyl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199184
[(3S)-3-aminopiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 129371396
(4-aminopiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199009
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
(2-methyl-1,3-thiazol-4-yl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110465363
4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 104893030
[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 154576100
1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
CID 110474094
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
[3-(2-chloroethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801038
[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97422417

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 114801324) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC(CCCl)C2)cs1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is AYLIODPDWQQKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-8-13-10(7-16-8)11(15)14-5-3-9(6-14)2-4-12/h7,9H,2-6H2,1H3.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 258.77 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 114801324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).