N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

C26H24N4O5S — CID 46111062

IUPACN-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN(Cc1ccco1)C(=O)c1cccs1
InChIInChI=1S/C26H24N4O5S/c1-28(2)23-12-9-20(27-25(31)18-7-10-21(11-8-18)30(33)34)15-19(23)16-29(17-22-5-3-13-35-22)26(32)24-6-4-14-36-24/h3-15H,16-17H2,1-2H3,(H,27,31)
InChIKeyCCKMNSAQBZSMAN-UHFFFAOYSA-N
MW504.57 g/mol
LogP5.41
Rot. Bonds9

About N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 46111062) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID46111062
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC NameN-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN(Cc1ccco1)C(=O)c1cccs1
InChIInChI=1S/C26H24N4O5S/c1-28(2)23-12-9-20(27-25(31)18-7-10-21(11-8-18)30(33)34)15-19(23)16-29(17-22-5-3-13-35-22)26(32)24-6-4-14-36-24/h3-15H,16-17H2,1-2H3,(H,27,31)
InChIKeyCCKMNSAQBZSMAN-UHFFFAOYSA-N
XLogP5.41
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111224
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42817226
N,N-bis(furan-2-ylmethyl)thiophene-2-carboxamide
CID 52548112
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817045
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42815648
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
N-(furan-2-ylmethyl)-5-methyl-4-nitro-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 31836850
2-chloro-N-(furan-2-ylmethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 2566916

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (CID 46111062) is N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is CN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN(Cc1ccco1)C(=O)c1cccs1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is CCKMNSAQBZSMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-28(2)23-12-9-20(27-25(31)18-7-10-21(11-8-18)30(33)34)15-19(23)16-29(17-22-5-3-13-35-22)26(32)24-6-4-14-36-24/h3-15H,16-17H2,1-2H3,(H,27,31).
What are the key properties of N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 46111062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).