4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide

C23H35N3O5S — CID 74226157

IUPAC4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
SMILESCC[C@H](C)[C@H]1COC(=O)N1C1CCN(C(=S)NCc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C23H35N3O5S/c1-6-15(2)18-14-31-23(27)26(18)17-7-9-25(10-8-17)22(32)24-13-16-11-19(28-3)21(30-5)20(12-16)29-4/h11-12,15,17-18H,6-10,13-14H2,1-5H3,(H,24,32)/t15-,18+/m0/s1
InChIKeyAJOGGUUFMXUBIF-MAUKXSAKSA-N
MW465.62 g/mol
LogP3.42
Rot. Bonds8

About 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide

4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 74226157) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
PubChem CID74226157
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Name4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
SMILESCC[C@H](C)[C@H]1COC(=O)N1C1CCN(C(=S)NCc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C23H35N3O5S/c1-6-15(2)18-14-31-23(27)26(18)17-7-9-25(10-8-17)22(32)24-13-16-11-19(28-3)21(30-5)20(12-16)29-4/h11-12,15,17-18H,6-10,13-14H2,1-5H3,(H,24,32)/t15-,18+/m0/s1
InChIKeyAJOGGUUFMXUBIF-MAUKXSAKSA-N
XLogP3.42
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide with MolForge

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Related Compounds

4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
CID 3806442
(4R)-4-[(2S)-butan-2-yl]-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23850771
4-butan-2-yl-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3671179
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
CID 5005035
4-butan-2-yl-3-[1-(5-methylsulfanylthiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 4985195
methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate
CID 3697585
(4R)-4-[(2S)-butan-2-yl]-3-[1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23935959
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3672076
N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
CID 23853960
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376628

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide (CID 74226157) is 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide is CC[C@H](C)[C@H]1COC(=O)N1C1CCN(C(=S)NCc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is AJOGGUUFMXUBIF-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-6-15(2)18-14-31-23(27)26(18)17-7-9-25(10-8-17)22(32)24-13-16-11-19(28-3)21(30-5)20(12-16)29-4/h11-12,15,17-18H,6-10,13-14H2,1-5H3,(H,24,32)/t15-,18+/m0/s1.
What are the key properties of 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide?
4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 465.62 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 74226157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).