1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

C16H20N4OS — CID 71998340

IUPAC1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCC1CN=C(N2CCN(C(=O)C=Cc3cccnc3)CC2)S1
InChIInChI=1S/C16H20N4OS/c1-13-11-18-16(22-13)20-9-7-19(8-10-20)15(21)5-4-14-3-2-6-17-12-14/h2-6,12-13H,7-11H2,1H3
InChIKeyQWQAUGXRZVBDQM-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.73
Rot. Bonds2

About 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 71998340) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID71998340
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCC1CN=C(N2CCN(C(=O)C=Cc3cccnc3)CC2)S1
InChIInChI=1S/C16H20N4OS/c1-13-11-18-16(22-13)20-9-7-19(8-10-20)15(21)5-4-14-3-2-6-17-12-14/h2-6,12-13H,7-11H2,1H3
InChIKeyQWQAUGXRZVBDQM-UHFFFAOYSA-N
XLogP1.73
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(2Z,4E)-1-[4-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one
CID 129373920
(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one
CID 100832897
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56784847
(Z)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 91818614
(E)-1-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56805294
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 71998340) is 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is CC1CN=C(N2CCN(C(=O)C=Cc3cccnc3)CC2)S1.
What is the InChIKey of 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is QWQAUGXRZVBDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-13-11-18-16(22-13)20-9-7-19(8-10-20)15(21)5-4-14-3-2-6-17-12-14/h2-6,12-13H,7-11H2,1H3.
What are the key properties of 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 316.43 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 71998340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).