4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide

C26H31N3O5S — CID 3806442

IUPAC4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1cc(CNC(=S)N2CCC(N3C(=O)OC4Cc5ccccc5C43)CC2)cc(OC)c1OC
InChIInChI=1S/C26H31N3O5S/c1-31-21-12-16(13-22(32-2)24(21)33-3)15-27-25(35)28-10-8-18(9-11-28)29-23-19-7-5-4-6-17(19)14-20(23)34-26(29)30/h4-7,12-13,18,20,23H,8-11,14-15H2,1-3H3,(H,27,35)
InChIKeyFVJLEWQKPHBXNE-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.67
Rot. Bonds6

About 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide

4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 3806442) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
PubChem CID3806442
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1cc(CNC(=S)N2CCC(N3C(=O)OC4Cc5ccccc5C43)CC2)cc(OC)c1OC
InChIInChI=1S/C26H31N3O5S/c1-31-21-12-16(13-22(32-2)24(21)33-3)15-27-25(35)28-10-8-18(9-11-28)29-23-19-7-5-4-6-17(19)14-20(23)34-26(29)30/h4-7,12-13,18,20,23H,8-11,14-15H2,1-3H3,(H,27,35)
InChIKeyFVJLEWQKPHBXNE-UHFFFAOYSA-N
XLogP3.67
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide with MolForge

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Related Compounds

1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 5016051
4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
CID 74226157
2,2,2-trifluoro-N-[2-oxo-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]ethyl]acetamide
CID 3502204
methyl 6-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 3771364
N,N-diethyl-3,6-difluoro-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]benzamide
CID 3838587
N-[4-fluoro-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 5004977
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3672076
N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
CID 23853960
(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 74224484
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one
CID 177473444

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide (CID 3806442) is 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide is COc1cc(CNC(=S)N2CCC(N3C(=O)OC4Cc5ccccc5C43)CC2)cc(OC)c1OC.
What is the InChIKey of 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is FVJLEWQKPHBXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-31-21-12-16(13-22(32-2)24(21)33-3)15-27-25(35)28-10-8-18(9-11-28)29-23-19-7-5-4-6-17(19)14-20(23)34-26(29)30/h4-7,12-13,18,20,23H,8-11,14-15H2,1-3H3,(H,27,35).
What are the key properties of 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 497.62 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3806442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).