(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C18H25N3O2S — CID 75407271

IUPAC(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(/C=C/C(=O)N2CCN(C(=O)CC3CCCC3)CC2)s1
InChIInChI=1S/C18H25N3O2S/c1-14-19-13-16(24-14)6-7-17(22)20-8-10-21(11-9-20)18(23)12-15-4-2-3-5-15/h6-7,13,15H,2-5,8-12H2,1H3/b7-6+
InChIKeyURXGSMCRCZXALA-VOTSOKGWSA-N
MW347.48 g/mol
LogP2.72
Rot. Bonds4

About (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 75407271) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID75407271
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(/C=C/C(=O)N2CCN(C(=O)CC3CCCC3)CC2)s1
InChIInChI=1S/C18H25N3O2S/c1-14-19-13-16(24-14)6-7-17(22)20-8-10-21(11-9-20)18(23)12-15-4-2-3-5-15/h6-7,13,15H,2-5,8-12H2,1H3/b7-6+
InChIKeyURXGSMCRCZXALA-VOTSOKGWSA-N
XLogP2.72
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.72
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-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 75407271) is (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ncc(/C=C/C(=O)N2CCN(C(=O)CC3CCCC3)CC2)s1.
What is the InChIKey of (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is URXGSMCRCZXALA-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14-19-13-16(24-14)6-7-17(22)20-8-10-21(11-9-20)18(23)12-15-4-2-3-5-15/h6-7,13,15H,2-5,8-12H2,1H3/b7-6+.
What are the key properties of (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 347.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 75407271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).