4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide

C19H23N3O4S — CID 49215444

IUPAC4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCCN(Cc3cccs3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-26-18-7-6-15(10-17(18)22(24)25)19(23)20-11-14-4-2-8-21(12-14)13-16-5-3-9-27-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3,(H,20,23)
InChIKeyTWOGRBWUZLTMBY-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.31
Rot. Bonds7

About 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide

4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide (PubChem CID 49215444) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide
PubChem CID49215444
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCCN(Cc3cccs3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-26-18-7-6-15(10-17(18)22(24)25)19(23)20-11-14-4-2-8-21(12-14)13-16-5-3-9-27-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3,(H,20,23)
InChIKeyTWOGRBWUZLTMBY-UHFFFAOYSA-N
XLogP3.31
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide (CID 49215444) is 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCCN(Cc3cccs3)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide?
The InChIKey is TWOGRBWUZLTMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-26-18-7-6-15(10-17(18)22(24)25)19(23)20-11-14-4-2-8-21(12-14)13-16-5-3-9-27-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3,(H,20,23).
What are the key properties of 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide?
4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide has a molecular weight of 389.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzamide is sourced from PubChem (CID 49215444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).