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

C19H26N4O4S — CID 121109828

IUPACN'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C2CCSC2)CC1
InChIInChI=1S/C19H26N4O4S/c1-13-10-15(23(26)27)2-3-17(13)21-19(25)18(24)20-11-14-4-7-22(8-5-14)16-6-9-28-12-16/h2-3,10,14,16H,4-9,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyHLAMJTWPEAGGTI-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.18
Rot. Bonds5

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

N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (PubChem CID 121109828) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
PubChem CID121109828
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC NameN'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C2CCSC2)CC1
InChIInChI=1S/C19H26N4O4S/c1-13-10-15(23(26)27)2-3-17(13)21-19(25)18(24)20-11-14-4-7-22(8-5-14)16-6-9-28-12-16/h2-3,10,14,16H,4-9,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyHLAMJTWPEAGGTI-UHFFFAOYSA-N
XLogP2.18
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 90521979
N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide
CID 100684012
N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521019
N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109804
N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160
N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109687
N'-(1-phenylethyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624154
N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 100684134
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565
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-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (CID 121109828) is N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C2CCSC2)CC1.
What is the InChIKey of N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The InChIKey is HLAMJTWPEAGGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-13-10-15(23(26)27)2-3-17(13)21-19(25)18(24)20-11-14-4-7-22(8-5-14)16-6-9-28-12-16/h2-3,10,14,16H,4-9,11-12H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide has a molecular weight of 406.51 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 121109828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).