[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate

C16H21N3O5S — CID 67916826

IUPAC[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate
SMILESCN(C)C(=O)c1cc([N+](=O)[O-])c(S)cc1COC(=O)N1CCCCC1
InChIInChI=1S/C16H21N3O5S/c1-17(2)15(20)12-9-13(19(22)23)14(25)8-11(12)10-24-16(21)18-6-4-3-5-7-18/h8-9,25H,3-7,10H2,1-2H3
InChIKeyYHYGKBSEFCIXGD-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.71
Rot. Bonds4

About [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate

[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate (PubChem CID 67916826) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate
PubChem CID67916826
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate
SMILESCN(C)C(=O)c1cc([N+](=O)[O-])c(S)cc1COC(=O)N1CCCCC1
InChIInChI=1S/C16H21N3O5S/c1-17(2)15(20)12-9-13(19(22)23)14(25)8-11(12)10-24-16(21)18-6-4-3-5-7-18/h8-9,25H,3-7,10H2,1-2H3
InChIKeyYHYGKBSEFCIXGD-UHFFFAOYSA-N
XLogP2.71
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate?
The IUPAC name of [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate (CID 67916826) is [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate?
The canonical SMILES for [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate is CN(C)C(=O)c1cc([N+](=O)[O-])c(S)cc1COC(=O)N1CCCCC1.
What is the InChIKey of [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate?
The InChIKey is YHYGKBSEFCIXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-17(2)15(20)12-9-13(19(22)23)14(25)8-11(12)10-24-16(21)18-6-4-3-5-7-18/h8-9,25H,3-7,10H2,1-2H3.
What are the key properties of [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate?
[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 67916826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).