N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide

C31H31N3O3S2 — CID 42709176

IUPACN-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)c2cccs2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N3O3S2/c1-23-9-12-28(13-10-23)39-29-14-11-27(34(36)37)20-25(29)22-33(31(35)30-8-5-19-38-30)26-15-17-32(18-16-26)21-24-6-3-2-4-7-24/h2-14,19-20,26H,15-18,21-22H2,1H3
InChIKeyRRNPWSXFQNZXHQ-UHFFFAOYSA-N
MW557.74 g/mol
LogP7.42
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide

N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide (PubChem CID 42709176) has the molecular formula C31H31N3O3S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide
PubChem CID42709176
Molecular FormulaC31H31N3O3S2
Molecular Weight557.74 g/mol
Exact Mass557.18
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)c2cccs2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N3O3S2/c1-23-9-12-28(13-10-23)39-29-14-11-27(34(36)37)20-25(29)22-33(31(35)30-8-5-19-38-30)26-15-17-32(18-16-26)21-24-6-3-2-4-7-24/h2-14,19-20,26H,15-18,21-22H2,1H3
InChIKeyRRNPWSXFQNZXHQ-UHFFFAOYSA-N
XLogP7.42
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 57.42
H-Bond Donors ≤ 50
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 N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide (CID 42709176) is N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)c2cccs2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide?
The InChIKey is RRNPWSXFQNZXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S2/c1-23-9-12-28(13-10-23)39-29-14-11-27(34(36)37)20-25(29)22-33(31(35)30-8-5-19-38-30)26-15-17-32(18-16-26)21-24-6-3-2-4-7-24/h2-14,19-20,26H,15-18,21-22H2,1H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42709176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).