N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide

C21H23N3O4S — CID 3573998

IUPACN-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)N1CCC(N2C(=O)OCC2Cc2ccccc2)CC1)c1ccco1
InChIInChI=1S/C21H23N3O4S/c25-19(18-7-4-12-27-18)22-20(29)23-10-8-16(9-11-23)24-17(14-28-21(24)26)13-15-5-2-1-3-6-15/h1-7,12,16-17H,8-11,13-14H2,(H,22,25,29)
InChIKeyZRFNEOJYVQOHGW-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.82
Rot. Bonds4

About N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide

N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide (PubChem CID 3573998) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide
PubChem CID3573998
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)N1CCC(N2C(=O)OCC2Cc2ccccc2)CC1)c1ccco1
InChIInChI=1S/C21H23N3O4S/c25-19(18-7-4-12-27-18)22-20(29)23-10-8-16(9-11-23)24-17(14-28-21(24)26)13-15-5-2-1-3-6-15/h1-7,12,16-17H,8-11,13-14H2,(H,22,25,29)
InChIKeyZRFNEOJYVQOHGW-UHFFFAOYSA-N
XLogP2.82
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.82
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

N-[4-(4-butyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide
CID 3831963
methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate
CID 3697585
ethenyl 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 3857415
4-benzyl-3-[1-[2-[4-(furan-2-yl)pyrimidin-2-yl]sulfanylacetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3758363
4-benzyl-3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3712584
(4R)-4-benzyl-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23991572
N-[4-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl]-2-propan-2-ylsulfanylacetamide
CID 3854247
4-benzyl-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3873723
methyl 3-[1-[2-(furan-2-carbonylamino)acetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3852671
2-[4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbonyl]-N,N-diethyl-3,6-difluorobenzamide
CID 23904126
4-benzyl-3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3766970
(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
CID 74226305

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide?
The IUPAC name of N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide (CID 3573998) is N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide is O=C(NC(=S)N1CCC(N2C(=O)OCC2Cc2ccccc2)CC1)c1ccco1.
What is the InChIKey of N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide?
The InChIKey is ZRFNEOJYVQOHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-19(18-7-4-12-27-18)22-20(29)23-10-8-16(9-11-23)24-17(14-28-21(24)26)13-15-5-2-1-3-6-15/h1-7,12,16-17H,8-11,13-14H2,(H,22,25,29).
What are the key properties of N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide?
N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide is sourced from PubChem (CID 3573998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).