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

C18H19N3O3S — CID 49371489

IUPAC(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cscn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3S/c22-18(4-2-15-11-25-12-19-15)21-7-5-20(6-8-21)10-14-1-3-16-17(9-14)24-13-23-16/h1-4,9,11-12H,5-8,10,13H2/b4-2+
InChIKeyCAVUDNFKOXSUMM-DUXPYHPUSA-N
MW357.44 g/mol
LogP2.23
Rot. Bonds4

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

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 49371489) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID49371489
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cscn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3S/c22-18(4-2-15-11-25-12-19-15)21-7-5-20(6-8-21)10-14-1-3-16-17(9-14)24-13-23-16/h1-4,9,11-12H,5-8,10,13H2/b4-2+
InChIKeyCAVUDNFKOXSUMM-DUXPYHPUSA-N
XLogP2.23
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one (CID 49371489) is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cscn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is CAVUDNFKOXSUMM-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-18(4-2-15-11-25-12-19-15)21-7-5-20(6-8-21)10-14-1-3-16-17(9-14)24-13-23-16/h1-4,9,11-12H,5-8,10,13H2/b4-2+.
What are the key properties of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 357.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 49371489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).