(4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one

C20H31NO3S — CID 135050504

IUPAC(4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one
SMILESCCCCC[C@H]1[C@@H](c2ccc(OC)cc2)OC(=O)N1CSC(C)(C)C
InChIInChI=1S/C20H31NO3S/c1-6-7-8-9-17-18(15-10-12-16(23-5)13-11-15)24-19(22)21(17)14-25-20(2,3)4/h10-13,17-18H,6-9,14H2,1-5H3/t17-,18+/m0/s1
InChIKeyPPLCTPWMUFRPNA-ZWKOTPCHSA-N
MW365.54 g/mol
LogP5.63
Rot. Bonds8

About (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one

(4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one (PubChem CID 135050504) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one
PubChem CID135050504
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name(4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one
SMILESCCCCC[C@H]1[C@@H](c2ccc(OC)cc2)OC(=O)N1CSC(C)(C)C
InChIInChI=1S/C20H31NO3S/c1-6-7-8-9-17-18(15-10-12-16(23-5)13-11-15)24-19(22)21(17)14-25-20(2,3)4/h10-13,17-18H,6-9,14H2,1-5H3/t17-,18+/m0/s1
InChIKeyPPLCTPWMUFRPNA-ZWKOTPCHSA-N
XLogP5.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11088537
4-butyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349114
(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 101398190
(2R,3R)-2-(4-methoxyphenyl)-3-(2-methylprop-1-enyl)oxirane
CID 15473511
6-butyl-3-(4-methoxyphenyl)oxan-2-one
CID 21247895
ethyl 5-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842665
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate
CID 11791958
2-(4-methoxyphenyl)-5-methyl-3-pentylimidazolidin-4-one
CID 83250631
5-butyl-3-ethyl-2-(4-methoxyphenyl)imidazolidin-4-one
CID 83239253
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
CID 87794679

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one (CID 135050504) is (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one is CCCCC[C@H]1[C@@H](c2ccc(OC)cc2)OC(=O)N1CSC(C)(C)C.
What is the InChIKey of (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one?
The InChIKey is PPLCTPWMUFRPNA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-6-7-8-9-17-18(15-10-12-16(23-5)13-11-15)24-19(22)21(17)14-25-20(2,3)4/h10-13,17-18H,6-9,14H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one?
(4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one has a molecular weight of 365.54 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135050504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).