2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate

C17H24N2O3S — CID 108561614

IUPAC2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(NC(=O)c2ccccc2S)CC1
InChIInChI=1S/C17H24N2O3S/c1-12(2)11-22-17(21)19-9-7-13(8-10-19)18-16(20)14-5-3-4-6-15(14)23/h3-6,12-13,23H,7-11H2,1-2H3,(H,18,20)
InChIKeyKGMSZOLKOAVCHR-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.96
Rot. Bonds4

About 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate

2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate (PubChem CID 108561614) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate
PubChem CID108561614
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(NC(=O)c2ccccc2S)CC1
InChIInChI=1S/C17H24N2O3S/c1-12(2)11-22-17(21)19-9-7-13(8-10-19)18-16(20)14-5-3-4-6-15(14)23/h3-6,12-13,23H,7-11H2,1-2H3,(H,18,20)
InChIKeyKGMSZOLKOAVCHR-UHFFFAOYSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559390
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554750
2-methylpropyl 4-(pyridine-4-carbonylamino)piperidine-1-carboxylate
CID 108562438
2-methylpropyl 4-[[4-(dimethylamino)benzoyl]amino]piperidine-1-carboxylate
CID 108562819
2-methylpropyl 4-(3-methylbutanoylamino)piperidine-1-carboxylate
CID 108559419
2-methylpropyl 4-(propanoylamino)piperidine-1-carboxylate
CID 108562132
N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554659
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
2-methylpropyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 69398316
N-[1-[2-(4-hydroxyphenoxy)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
CID 108554683
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate (CID 108561614) is 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(NC(=O)c2ccccc2S)CC1.
What is the InChIKey of 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is KGMSZOLKOAVCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12(2)11-22-17(21)19-9-7-13(8-10-19)18-16(20)14-5-3-4-6-15(14)23/h3-6,12-13,23H,7-11H2,1-2H3,(H,18,20).
What are the key properties of 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate?
2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 108561614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).