2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

C32H38N4O2S — CID 59458199

IUPAC2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C32H38N4O2S/c1-22-19-27(25-10-14-33-15-11-25)20-23(2)30(22)31(37)34-16-9-24(3)35-17-12-28(13-18-35)36-29(21-38-32(36)39)26-7-5-4-6-8-26/h4-8,10-11,14-15,19-20,24,28-29H,9,12-13,16-18,21H2,1-3H3,(H,34,37)/t24?,29-/m0/s1
InChIKeyKGHNZQRAGPQMEK-PEFOLFAWSA-N
MW542.75 g/mol
LogP5.70
Rot. Bonds8

About 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (PubChem CID 59458199) has the molecular formula C32H38N4O2S and a molecular weight of 542.75 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
PubChem CID59458199
Molecular FormulaC32H38N4O2S
Molecular Weight542.75 g/mol
Exact Mass542.27
IUPAC Name2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C32H38N4O2S/c1-22-19-27(25-10-14-33-15-11-25)20-23(2)30(22)31(37)34-16-9-24(3)35-17-12-28(13-18-35)36-29(21-38-32(36)39)26-7-5-4-6-8-26/h4-8,10-11,14-15,19-20,24,28-29H,9,12-13,16-18,21H2,1-3H3,(H,34,37)/t24?,29-/m0/s1
InChIKeyKGHNZQRAGPQMEK-PEFOLFAWSA-N
XLogP5.70
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide with MolForge

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Related Compounds

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide
CID 139400387
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474962
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474968
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethyl-5-pyridin-4-ylbenzamide
CID 134474975
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474985
N-[(1-ethylpiperidin-4-yl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474986
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134474997
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
CID 134475008
N-[(1-cyclopropylpiperidin-4-yl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134475009
N-(1-cyclopropylpiperidin-4-yl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134475011
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134475012
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 134475014

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (CID 59458199) is 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is Cc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The InChIKey is KGHNZQRAGPQMEK-PEFOLFAWSA-N. The full InChI is InChI=1S/C32H38N4O2S/c1-22-19-27(25-10-14-33-15-11-25)20-23(2)30(22)31(37)34-16-9-24(3)35-17-12-28(13-18-35)36-29(21-38-32(36)39)26-7-5-4-6-8-26/h4-8,10-11,14-15,19-20,24,28-29H,9,12-13,16-18,21H2,1-3H3,(H,34,37)/t24?,29-/m0/s1.
What are the key properties of 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide has a molecular weight of 542.75 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 59458199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).