1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C14H21N3OS — CID 126779801

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCCCC2C(C)N)cs1
InChIInChI=1S/C14H21N3OS/c1-10(15)13-5-3-4-8-17(13)14(18)7-6-12-9-19-11(2)16-12/h6-7,9-10,13H,3-5,8,15H2,1-2H3
InChIKeyQPNAVNGSEBOAPN-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.19
Rot. Bonds3

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 126779801) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID126779801
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCCCC2C(C)N)cs1
InChIInChI=1S/C14H21N3OS/c1-10(15)13-5-3-4-8-17(13)14(18)7-6-12-9-19-11(2)16-12/h6-7,9-10,13H,3-5,8,15H2,1-2H3
InChIKeyQPNAVNGSEBOAPN-UHFFFAOYSA-N
XLogP2.19
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 79029117
2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 79363987
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 76990979
1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 171147322
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 76990989
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 103805490
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126771770
4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 114427083
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 126779801) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1nc(C=CC(=O)N2CCCCC2C(C)N)cs1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is QPNAVNGSEBOAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10(15)13-5-3-4-8-17(13)14(18)7-6-12-9-19-11(2)16-12/h6-7,9-10,13H,3-5,8,15H2,1-2H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 279.41 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 126779801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).