N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide

C20H24N4O4S — CID 133273082

IUPACN-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(N2CCC(NC(=O)c3ccsc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4S/c1-13(2)21-19(25)14-3-4-17(18(11-14)24(27)28)23-8-5-16(6-9-23)22-20(26)15-7-10-29-12-15/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyOZHXQAVIBMWGFU-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.19
Rot. Bonds6

About N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide

N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide (PubChem CID 133273082) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
PubChem CID133273082
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(N2CCC(NC(=O)c3ccsc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4S/c1-13(2)21-19(25)14-3-4-17(18(11-14)24(27)28)23-8-5-16(6-9-23)22-20(26)15-7-10-29-12-15/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyOZHXQAVIBMWGFU-UHFFFAOYSA-N
XLogP3.19
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
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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Related Compounds

4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
CID 133306141
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]thiophene-3-carboxamide
CID 133273015
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide (CID 133273082) is N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide is CC(C)NC(=O)c1ccc(N2CCC(NC(=O)c3ccsc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is OZHXQAVIBMWGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13(2)21-19(25)14-3-4-17(18(11-14)24(27)28)23-8-5-16(6-9-23)22-20(26)15-7-10-29-12-15/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide?
N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 133273082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).