N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide

C22H26N4O3S — CID 42817220

IUPACN-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
SMILESCCNC(=O)N(Cc1ccco1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C
InChIInChI=1S/C22H26N4O3S/c1-4-23-22(28)26(15-18-7-5-11-29-18)14-16-13-17(9-10-19(16)25(2)3)24-21(27)20-8-6-12-30-20/h5-13H,4,14-15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyZBTNCQIEFHEMCC-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.39
Rot. Bonds8

About N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide

N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 42817220) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
PubChem CID42817220
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
SMILESCCNC(=O)N(Cc1ccco1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C
InChIInChI=1S/C22H26N4O3S/c1-4-23-22(28)26(15-18-7-5-11-29-18)14-16-13-17(9-10-19(16)25(2)3)24-21(27)20-8-6-12-30-20/h5-13H,4,14-15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyZBTNCQIEFHEMCC-UHFFFAOYSA-N
XLogP4.39
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111062
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42817226
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111224
N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
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,N-bis(furan-2-ylmethyl)thiophene-2-carboxamide
CID 52548112
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
CID 42817460
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)propanamide
CID 42816831

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide (CID 42817220) is N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide is CCNC(=O)N(Cc1ccco1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is ZBTNCQIEFHEMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-4-23-22(28)26(15-18-7-5-11-29-18)14-16-13-17(9-10-19(16)25(2)3)24-21(27)20-8-6-12-30-20/h5-13H,4,14-15H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide?
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42817220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).