N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide

C20H29N3O2S — CID 16886771

IUPACN-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCC1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H29N3O2S/c1-26-18-9-5-4-8-17(18)22-20(25)19(24)21-14-15-10-12-23(13-11-15)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyVTCUXZHUOHRZAL-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.12
Rot. Bonds5

About N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide

N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide (PubChem CID 16886771) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide
PubChem CID16886771
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCC1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H29N3O2S/c1-26-18-9-5-4-8-17(18)22-20(25)19(24)21-14-15-10-12-23(13-11-15)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyVTCUXZHUOHRZAL-UHFFFAOYSA-N
XLogP3.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide?
The IUPAC name of N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide (CID 16886771) is N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide?
The canonical SMILES for N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide is CSc1ccccc1NC(=O)C(=O)NCC1CCN(C2CCCC2)CC1.
What is the InChIKey of N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide?
The InChIKey is VTCUXZHUOHRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-26-18-9-5-4-8-17(18)22-20(25)19(24)21-14-15-10-12-23(13-11-15)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide?
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide has a molecular weight of 375.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 16886771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).