1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one

C12H15ClN2OS — CID 126795116

IUPAC1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)C=Cc2ccc(Cl)s2)C1
InChIInChI=1S/C12H15ClN2OS/c13-11-5-3-10(17-11)4-6-12(16)15-7-1-2-9(14)8-15/h3-6,9H,1-2,7-8,14H2
InChIKeyHHIUTCLISVSQRK-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.36
Rot. Bonds2

About 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one

1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 126795116) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID126795116
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)C=Cc2ccc(Cl)s2)C1
InChIInChI=1S/C12H15ClN2OS/c13-11-5-3-10(17-11)4-6-12(16)15-7-1-2-9(14)8-15/h3-6,9H,1-2,7-8,14H2
InChIKeyHHIUTCLISVSQRK-UHFFFAOYSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
CID 77048570
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 24612704
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
(E)-3-(5-chlorothiophen-2-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80707222
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 126795116) is 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one is NC1CCCN(C(=O)C=Cc2ccc(Cl)s2)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is HHIUTCLISVSQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-11-5-3-10(17-11)4-6-12(16)15-7-1-2-9(14)8-15/h3-6,9H,1-2,7-8,14H2.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 270.78 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 126795116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).