1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C12H17N3OS — CID 126790068

IUPAC1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(C=CC(=O)N2CCCC(N)C2)s1
InChIInChI=1S/C12H17N3OS/c1-9-14-7-11(17-9)4-5-12(16)15-6-2-3-10(13)8-15/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyQFMJSUVPTKROBE-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.41
Rot. Bonds2

About 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 126790068) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID126790068
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(C=CC(=O)N2CCCC(N)C2)s1
InChIInChI=1S/C12H17N3OS/c1-9-14-7-11(17-9)4-5-12(16)15-6-2-3-10(13)8-15/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyQFMJSUVPTKROBE-UHFFFAOYSA-N
XLogP1.41
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.41
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

(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one
CID 176529019
(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 131243669
(E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 142622996
N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane
CID 166161467
(E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide
CID 46896118
N-(1-methylpiperidin-4-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 71983161
1-[4-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 71986145
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 71994797
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
CID 71994810
2-[3-(2-Tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-3-methylbutanamide
CID 71994826
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide
CID 71995171
N-(2-amino-2-oxoethyl)-N-(2-cyclohexylethyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 72017627

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 126790068) is 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ncc(C=CC(=O)N2CCCC(N)C2)s1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is QFMJSUVPTKROBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9-14-7-11(17-9)4-5-12(16)15-6-2-3-10(13)8-15/h4-5,7,10H,2-3,6,8,13H2,1H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 251.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 126790068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).