N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide

C19H27N3O2S2 — CID 100684012

IUPACN'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCC1CCN([C@@H]2CCSC2)CC1
InChIInChI=1S/C19H27N3O2S2/c1-25-17-5-3-2-4-16(17)21-19(24)18(23)20-12-14-6-9-22(10-7-14)15-8-11-26-13-15/h2-5,14-15H,6-13H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyKCTAYGSRDRONCO-OAHLLOKOSA-N
MW393.58 g/mol
LogP2.68
Rot. Bonds5

About N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide

N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide (PubChem CID 100684012) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide
PubChem CID100684012
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC NameN'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCC1CCN([C@@H]2CCSC2)CC1
InChIInChI=1S/C19H27N3O2S2/c1-25-17-5-3-2-4-16(17)21-19(24)18(23)20-12-14-6-9-22(10-7-14)15-8-11-26-13-15/h2-5,14-15H,6-13H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyKCTAYGSRDRONCO-OAHLLOKOSA-N
XLogP2.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 16886771
N'-(1-phenylethyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624154
N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109804
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160
N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109828
N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 100684134
N'-(2-methylsulfanylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107848
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-ethylphenyl)oxamide
CID 16886788
3-phenylsulfanyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]propanamide
CID 100682032
2-(2-chlorophenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]acetamide
CID 100681734
2-(2-methylphenoxy)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]acetamide
CID 100681688

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide (CID 100684012) is N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide is CSc1ccccc1NC(=O)C(=O)NCC1CCN([C@@H]2CCSC2)CC1.
What is the InChIKey of N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide?
The InChIKey is KCTAYGSRDRONCO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-25-17-5-3-2-4-16(17)21-19(24)18(23)20-12-14-6-9-22(10-7-14)15-8-11-26-13-15/h2-5,14-15H,6-13H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide?
N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide has a molecular weight of 393.58 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 100684012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).