1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide

C20H29N3O4S — CID 55692297

IUPAC1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H29N3O4S/c1-3-4-5-12-21-19(24)16-10-13-22(14-11-16)20(25)15(2)28-18-8-6-17(7-9-18)23(26)27/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,21,24)
InChIKeyOPBNCPNHXROHAE-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.62
Rot. Bonds9

About 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide

1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide (PubChem CID 55692297) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
PubChem CID55692297
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H29N3O4S/c1-3-4-5-12-21-19(24)16-10-13-22(14-11-16)20(25)15(2)28-18-8-6-17(7-9-18)23(26)27/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,21,24)
InChIKeyOPBNCPNHXROHAE-UHFFFAOYSA-N
XLogP3.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
1-(2,2-diphenylacetyl)-N-pentylpiperidine-4-carboxamide
CID 113005595
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 120691825
N-(3-methoxypropyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 125145382
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
1-[2-(4-fluorophenyl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55717756

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide (CID 55692297) is 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is OPBNCPNHXROHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-3-4-5-12-21-19(24)16-10-13-22(14-11-16)20(25)15(2)28-18-8-6-17(7-9-18)23(26)27/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,21,24).
What are the key properties of 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide?
1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 55692297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).