(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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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).