(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone

C12H16ClNOS — CID 79974966

IUPAC(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCCC(Cl)C1
InChIInChI=1S/C12H16ClNOS/c1-2-9-5-7-16-11(9)12(15)14-6-3-4-10(13)8-14/h5,7,10H,2-4,6,8H2,1H3
InChIKeyTWBQRQNZPFHOJT-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.15
Rot. Bonds2

About (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone

(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone (PubChem CID 79974966) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
PubChem CID79974966
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCCC(Cl)C1
InChIInChI=1S/C12H16ClNOS/c1-2-9-5-7-16-11(9)12(15)14-6-3-4-10(13)8-14/h5,7,10H,2-4,6,8H2,1H3
InChIKeyTWBQRQNZPFHOJT-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 80667681
N-(2-aminoethyl)-1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxamide
CID 63252612
N-(2-aminoethyl)-1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119482336
(3-ethylthiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263358
(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
CID 80641309
1-(3-ethylthiophene-2-carbonyl)piperidine-4-carbothioamide
CID 79975013
(3-chlorothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80640844
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
4-(3-ethylthiophene-2-carbonyl)piperazine-2,6-dione
CID 66085872
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007853

Frequently Asked Questions

What is the IUPAC name of (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone?
The IUPAC name of (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone (CID 79974966) is (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone.
What is the SMILES notation for (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone?
The canonical SMILES for (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone is CCc1ccsc1C(=O)N1CCCC(Cl)C1.
What is the InChIKey of (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone?
The InChIKey is TWBQRQNZPFHOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-2-9-5-7-16-11(9)12(15)14-6-3-4-10(13)8-14/h5,7,10H,2-4,6,8H2,1H3.
What are the key properties of (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone?
(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone has a molecular weight of 257.79 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 79974966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).