(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

C22H26N2O3S — CID 130377549

IUPAC(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESCOC1CCCC/C1=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O
InChIInChI=1S/C22H26N2O3S/c1-26-18-9-5-3-7-16(18)19-20(25)23-21(28-19)24-12-10-22(11-13-24)17-8-4-2-6-15(17)14-27-22/h2,4,6,8,18H,3,5,7,9-14H2,1H3/b19-16-
InChIKeyHFSIFWBTJFJCHH-MNDPQUGUSA-N
MW398.53 g/mol
LogP3.98
Rot. Bonds1

About (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (PubChem CID 130377549) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
PubChem CID130377549
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESCOC1CCCC/C1=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O
InChIInChI=1S/C22H26N2O3S/c1-26-18-9-5-3-7-16(18)19-20(25)23-21(28-19)24-12-10-22(11-13-24)17-8-4-2-6-15(17)14-27-22/h2,4,6,8,18H,3,5,7,9-14H2,1H3/b19-16-
InChIKeyHFSIFWBTJFJCHH-MNDPQUGUSA-N
XLogP3.98
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (CID 130377549) is (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is COC1CCCC/C1=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O.
What is the InChIKey of (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The InChIKey is HFSIFWBTJFJCHH-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-26-18-9-5-3-7-16(18)19-20(25)23-21(28-19)24-12-10-22(11-13-24)17-8-4-2-6-15(17)14-27-22/h2,4,6,8,18H,3,5,7,9-14H2,1H3/b19-16-.
What are the key properties of (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one has a molecular weight of 398.53 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is sourced from PubChem (CID 130377549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).