(E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride

C22H23ClN4OS — CID 71781038

IUPAC(E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1
InChIInChI=1S/C22H22N4OS.ClH/c27-21(12-11-18-7-3-1-4-8-18)25-13-15-26(16-14-25)22-24-23-20(17-28-22)19-9-5-2-6-10-19;/h1-12H,13-17H2;1H/b12-11+;
InChIKeyRBBLJNTXPFUJRN-CALJPSDSSA-N
MW426.97 g/mol
LogP3.77
Rot. Bonds3

About (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 71781038) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID71781038
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name(E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1
InChIInChI=1S/C22H22N4OS.ClH/c27-21(12-11-18-7-3-1-4-8-18)25-13-15-26(16-14-25)22-24-23-20(17-28-22)19-9-5-2-6-10-19;/h1-12H,13-17H2;1H/b12-11+;
InChIKeyRBBLJNTXPFUJRN-CALJPSDSSA-N
XLogP3.77
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 71781038) is (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cl.O=C(/C=C/c1ccccc1)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1.
What is the InChIKey of (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is RBBLJNTXPFUJRN-CALJPSDSSA-N. The full InChI is InChI=1S/C22H22N4OS.ClH/c27-21(12-11-18-7-3-1-4-8-18)25-13-15-26(16-14-25)22-24-23-20(17-28-22)19-9-5-2-6-10-19;/h1-12H,13-17H2;1H/b12-11+;.
What are the key properties of (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride?
(E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 426.97 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 71781038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).