(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one

C22H20N4O2S — CID 9206624

IUPAC(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H20N4O2S/c27-22(10-9-20-23-16-5-1-3-7-18(16)28-20)26-13-11-25(12-14-26)15-21-24-17-6-2-4-8-19(17)29-21/h1-10H,11-15H2/b10-9+
InChIKeyHDVYOZWKBSYBBH-MDZDMXLPSA-N
MW404.50 g/mol
LogP3.80
Rot. Bonds4

About (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one (PubChem CID 9206624) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
PubChem CID9206624
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H20N4O2S/c27-22(10-9-20-23-16-5-1-3-7-18(16)28-20)26-13-11-25(12-14-26)15-21-24-17-6-2-4-8-19(17)29-21/h1-10H,11-15H2/b10-9+
InChIKeyHDVYOZWKBSYBBH-MDZDMXLPSA-N
XLogP3.80
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.80
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-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one (CID 9206624) is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2o1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
The InChIKey is HDVYOZWKBSYBBH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-22(10-9-20-23-16-5-1-3-7-18(16)28-20)26-13-11-25(12-14-26)15-21-24-17-6-2-4-8-19(17)29-21/h1-10H,11-15H2/b10-9+.
What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one has a molecular weight of 404.50 g/mol, XLogP of 3.80, 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-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 9206624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).