(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C17H23N3O2S — CID 36514427

IUPAC(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCN(C(=O)C3CCCC3)CC2)cs1
InChIInChI=1S/C17H23N3O2S/c1-13-18-15(12-23-13)6-7-16(21)19-8-10-20(11-9-19)17(22)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3/b7-6+
InChIKeyOPXREXQVSCQABR-VOTSOKGWSA-N
MW333.46 g/mol
LogP2.33
Rot. Bonds3

About (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 36514427) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID36514427
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCN(C(=O)C3CCCC3)CC2)cs1
InChIInChI=1S/C17H23N3O2S/c1-13-18-15(12-23-13)6-7-16(21)19-8-10-20(11-9-19)17(22)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3/b7-6+
InChIKeyOPXREXQVSCQABR-VOTSOKGWSA-N
XLogP2.33
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 47072607
1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-N-propylcyclohexane-1-carboxamide
CID 53574328
(E)-1-[4-(2-cyclohexylacetyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one
CID 53582944
4-(2-Cyclopentyl-1,3-thiazol-4-yl)-1-methylpyridin-2-one
CID 58171521
(5Z)-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 59150779
(3-Methylpiperidin-1-yl)-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
CID 146891019
N-methyl-N-(4-methylcyclohexyl)-3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carboxamide
CID 158687598
N-[2-(2-methylpiperidin-1-yl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carboxamide
CID 159868456
[4-(Hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
CID 160074402
Carbon dioxide;[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]-piperidin-1-ylmethanone
CID 160720748
[3-(Methylsulfonylmethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
CID 161894887
(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 16617085

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 36514427) is (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1nc(/C=C/C(=O)N2CCN(C(=O)C3CCCC3)CC2)cs1.
What is the InChIKey of (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is OPXREXQVSCQABR-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-18-15(12-23-13)6-7-16(21)19-8-10-20(11-9-19)17(22)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3/b7-6+.
What are the key properties of (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 333.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 36514427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).