4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide

C21H22N4O2S — CID 3825194

IUPAC4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide
SMILESO=C1OC2Cc3ccccc3C2N1C1CCN(C(=S)Nc2cccnc2)CC1
InChIInChI=1S/C21H22N4O2S/c26-21-25(19-17-6-2-1-4-14(17)12-18(19)27-21)16-7-10-24(11-8-16)20(28)23-15-5-3-9-22-13-15/h1-6,9,13,16,18-19H,7-8,10-12H2,(H,23,28)
InChIKeyYNMDCZZCAYNWEQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.36
Rot. Bonds2

About 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide

4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide (PubChem CID 3825194) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide
PubChem CID3825194
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide
SMILESO=C1OC2Cc3ccccc3C2N1C1CCN(C(=S)Nc2cccnc2)CC1
InChIInChI=1S/C21H22N4O2S/c26-21-25(19-17-6-2-1-4-14(17)12-18(19)27-21)16-7-10-24(11-8-16)20(28)23-15-5-3-9-22-13-15/h1-6,9,13,16,18-19H,7-8,10-12H2,(H,23,28)
InChIKeyYNMDCZZCAYNWEQ-UHFFFAOYSA-N
XLogP3.36
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3675018
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
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
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
1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3680527
N-[2-[4-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 23912293
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
(3aS,8bR)-1-[1-[2-[4-(furan-2-yl)pyrimidin-2-yl]sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 74224470
N-[4-methyl-5-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3676579
8-oxo-N-pyridin-3-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6619068

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-pyridin-3-ylpiperidine-1-carbothioamide?
The IUPAC name of 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide (CID 3825194) is 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-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-pyridin-3-ylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide is O=C1OC2Cc3ccccc3C2N1C1CCN(C(=S)Nc2cccnc2)CC1.
What is the InChIKey of 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide?
The InChIKey is YNMDCZZCAYNWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-21-25(19-17-6-2-1-4-14(17)12-18(19)27-21)16-7-10-24(11-8-16)20(28)23-15-5-3-9-22-13-15/h1-6,9,13,16,18-19H,7-8,10-12H2,(H,23,28).
What are the key properties of 4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide?
4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide has a molecular weight of 394.50 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyridin-3-ylpiperidine-1-carbothioamide is sourced from PubChem (CID 3825194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).