[2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

C20H27N3O3S2 — CID 5004117

IUPAC[2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCC1C(c2ccccc2)OC(=O)N1C1CCN(C(=O)CSC(=S)N(C)C)CC1
InChIInChI=1S/C20H27N3O3S2/c1-14-18(15-7-5-4-6-8-15)26-19(25)23(14)16-9-11-22(12-10-16)17(24)13-28-20(27)21(2)3/h4-8,14,16,18H,9-13H2,1-3H3
InChIKeyIGWXCPRHDOHPOJ-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.14
Rot. Bonds4

About [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 5004117) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID5004117
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name[2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCC1C(c2ccccc2)OC(=O)N1C1CCN(C(=O)CSC(=S)N(C)C)CC1
InChIInChI=1S/C20H27N3O3S2/c1-14-18(15-7-5-4-6-8-15)26-19(25)23(14)16-9-11-22(12-10-16)17(24)13-28-20(27)21(2)3/h4-8,14,16,18H,9-13H2,1-3H3
InChIKeyIGWXCPRHDOHPOJ-UHFFFAOYSA-N
XLogP3.14
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 23821824
(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 74225021
4-methyl-5-phenyl-3-[1-[2-(5-phenyltetrazol-2-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3811548
N-[2-[4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 74228719
(4S,5R)-3-[1-[2-[4-(furan-2-yl)pyrimidin-2-yl]sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 74227665
4-methyl-3-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 4992744
(4S,5R)-4-methyl-3-[1-(1-methylindole-3-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 23733118
(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 23996982
4-methyl-5-phenyl-3-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3869157
(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 74224687
N-(4-methoxy-2-methylphenyl)-4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 3815274
(4R,5S)-4-methyl-3-(2-methylsulfanylacetyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11832333

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 5004117) is [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is CC1C(c2ccccc2)OC(=O)N1C1CCN(C(=O)CSC(=S)N(C)C)CC1.
What is the InChIKey of [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is IGWXCPRHDOHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14-18(15-7-5-4-6-8-15)26-19(25)23(14)16-9-11-22(12-10-16)17(24)13-28-20(27)21(2)3/h4-8,14,16,18H,9-13H2,1-3H3.
What are the key properties of [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 421.59 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 5004117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).