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

C21H27N3O2S — CID 94650670

IUPAC(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCCc1nc(CN2CCN(C(=O)/C=C/c3cc(C)ccc3OC)CC2)cs1
InChIInChI=1S/C21H27N3O2S/c1-4-20-22-18(15-27-20)14-23-9-11-24(12-10-23)21(25)8-6-17-13-16(2)5-7-19(17)26-3/h5-8,13,15H,4,9-12,14H2,1-3H3/b8-6+
InChIKeyXPZAQBHNMOUANU-SOFGYWHQSA-N
MW385.53 g/mol
LogP3.38
Rot. Bonds6

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

(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 94650670) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID94650670
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCCc1nc(CN2CCN(C(=O)/C=C/c3cc(C)ccc3OC)CC2)cs1
InChIInChI=1S/C21H27N3O2S/c1-4-20-22-18(15-27-20)14-23-9-11-24(12-10-23)21(25)8-6-17-13-16(2)5-7-19(17)26-3/h5-8,13,15H,4,9-12,14H2,1-3H3/b8-6+
InChIKeyXPZAQBHNMOUANU-SOFGYWHQSA-N
XLogP3.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.38
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)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (CID 94650670) is (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is CCc1nc(CN2CCN(C(=O)/C=C/c3cc(C)ccc3OC)CC2)cs1.
What is the InChIKey of (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is XPZAQBHNMOUANU-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-4-20-22-18(15-27-20)14-23-9-11-24(12-10-23)21(25)8-6-17-13-16(2)5-7-19(17)26-3/h5-8,13,15H,4,9-12,14H2,1-3H3/b8-6+.
What are the key properties of (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 385.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 94650670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).