5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

C22H24N2O4S — CID 108780314

IUPAC5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=S)Nc3ccccc3)CC1)CC2=O
InChIInChI=1S/C22H24N2O4S/c1-26-16-12-18(27-2)20-17(25)14-22(28-19(20)13-16)8-10-24(11-9-22)21(29)23-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,29)
InChIKeySAXDHPPVGTZMIZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.90
Rot. Bonds3

About 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (PubChem CID 108780314) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.

Molecular Properties

Compound Name5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
PubChem CID108780314
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=S)Nc3ccccc3)CC1)CC2=O
InChIInChI=1S/C22H24N2O4S/c1-26-16-12-18(27-2)20-17(25)14-22(28-19(20)13-16)8-10-24(11-9-22)21(29)23-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,29)
InChIKeySAXDHPPVGTZMIZ-UHFFFAOYSA-N
XLogP3.90
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108782006
5,7-dimethoxy-1'-(4-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750376
1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750369
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-5-phenylpentane-1,5-dione
CID 108726326
1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726277
2-[2-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108750406
1'-[2-(4-fluorophenyl)acetyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750385
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 108726339
5,7-dimethoxy-1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726292
1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726359
1'-(3,6-dichloro-2-methoxybenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726253
butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726300

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The IUPAC name of 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (CID 108780314) is 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.
What is the SMILES notation for 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The canonical SMILES for 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is COc1cc(OC)c2c(c1)OC1(CCN(C(=S)Nc3ccccc3)CC1)CC2=O.
What is the InChIKey of 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The InChIKey is SAXDHPPVGTZMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-26-16-12-18(27-2)20-17(25)14-22(28-19(20)13-16)8-10-24(11-9-22)21(29)23-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,29).
What are the key properties of 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide has a molecular weight of 412.51 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is sourced from PubChem (CID 108780314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).