2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide

C18H22N4O4S — CID 99785377

IUPAC2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESNc1cc(O)c([N+](=O)[O-])cc1C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H22N4O4S/c19-15-9-17(23)16(22(25)26)8-14(15)18(24)20-10-12-3-5-21(6-4-12)11-13-2-1-7-27-13/h1-2,7-9,12,23H,3-6,10-11,19H2,(H,20,24)
InChIKeyKNTOZTKUYCSREI-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.59
Rot. Bonds6

About 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide

2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 99785377) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
PubChem CID99785377
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESNc1cc(O)c([N+](=O)[O-])cc1C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H22N4O4S/c19-15-9-17(23)16(22(25)26)8-14(15)18(24)20-10-12-3-5-21(6-4-12)11-13-2-1-7-27-13/h1-2,7-9,12,23H,3-6,10-11,19H2,(H,20,24)
InChIKeyKNTOZTKUYCSREI-UHFFFAOYSA-N
XLogP2.59
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide (CID 99785377) is 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide is Nc1cc(O)c([N+](=O)[O-])cc1C(=O)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is KNTOZTKUYCSREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c19-15-9-17(23)16(22(25)26)8-14(15)18(24)20-10-12-3-5-21(6-4-12)11-13-2-1-7-27-13/h1-2,7-9,12,23H,3-6,10-11,19H2,(H,20,24).
What are the key properties of 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 390.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 99785377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).