3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one

C24H28N4O4S — CID 22157512

IUPAC3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(N2CC(CN3CCC(n4c(=S)[nH]c5ccccc54)CC3)OC2=O)cc1OC
InChIInChI=1S/C24H28N4O4S/c1-30-21-8-7-17(13-22(21)31-2)27-15-18(32-24(27)29)14-26-11-9-16(10-12-26)28-20-6-4-3-5-19(20)25-23(28)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,25,33)
InChIKeyPMBKRILDXAUMMW-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.38
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one

3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 22157512) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID22157512
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(N2CC(CN3CCC(n4c(=S)[nH]c5ccccc54)CC3)OC2=O)cc1OC
InChIInChI=1S/C24H28N4O4S/c1-30-21-8-7-17(13-22(21)31-2)27-15-18(32-24(27)29)14-26-11-9-16(10-12-26)28-20-6-4-3-5-19(20)25-23(28)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,25,33)
InChIKeyPMBKRILDXAUMMW-UHFFFAOYSA-N
XLogP4.38
TPSA71.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 67904464
3-(3-methylphenyl)-5-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 67940525
5-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 67940374
3-[1-[(5-methyloxolan-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968436
(5R)-5-[[4-(6-methoxy-3-oxo-1,2-dihydropyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 142764078
5-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-3-(2-methoxyphenyl)-1,3-oxazolidin-2-one
CID 22157473
(5S)-3-(4-fluorophenyl)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one;(5S)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one;(5S)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 158131550
3-[1-[[4-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 13151545
3-(4-methoxyphenyl)-5-[3-(4-phenoxypiperidin-1-yl)propyl]-1,3-oxazolidin-2-one
CID 19420859
3,4-dimethoxy-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]benzamide
CID 16920432
5-[(4-chloro-2-methoxyphenoxy)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 59580305
(5R)-5-(aminomethyl)-3-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 42281783

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one (CID 22157512) is 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one is COc1ccc(N2CC(CN3CCC(n4c(=S)[nH]c5ccccc54)CC3)OC2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is PMBKRILDXAUMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-30-21-8-7-17(13-22(21)31-2)27-15-18(32-24(27)29)14-26-11-9-16(10-12-26)28-20-6-4-3-5-19(20)25-23(28)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,25,33).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 468.58 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22157512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).