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

C25H29N3O3S — CID 42817045

IUPACN-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccco2)cc1CN(C(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C25H29N3O3S/c1-27(2)21-13-12-19(26-24(29)22-10-6-14-31-22)16-18(21)17-28(20-8-4-3-5-9-20)25(30)23-11-7-15-32-23/h6-7,10-16,20H,3-5,8-9,17H2,1-2H3,(H,26,29)
InChIKeyLSCXQWJCUUMFBI-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.63
Rot. Bonds7

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

N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide (PubChem CID 42817045) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
PubChem CID42817045
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccco2)cc1CN(C(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C25H29N3O3S/c1-27(2)21-13-12-19(26-24(29)22-10-6-14-31-22)16-18(21)17-28(20-8-4-3-5-9-20)25(30)23-11-7-15-32-23/h6-7,10-16,20H,3-5,8-9,17H2,1-2H3,(H,26,29)
InChIKeyLSCXQWJCUUMFBI-UHFFFAOYSA-N
XLogP5.63
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
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-[3-[[cyclohexyl(2,2-dimethylpropanoyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817047
N-cyclopentyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 60738271
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138386
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 42817212
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
N-[3-amino-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 91676109
N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111062
N-[3-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55871483
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113

Frequently Asked Questions

What is the IUPAC name of N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide (CID 42817045) is N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide is CN(C)c1ccc(NC(=O)c2ccco2)cc1CN(C(=O)c1cccs1)C1CCCCC1.
What is the InChIKey of N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The InChIKey is LSCXQWJCUUMFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-27(2)21-13-12-19(26-24(29)22-10-6-14-31-22)16-18(21)17-28(20-8-4-3-5-9-20)25(30)23-11-7-15-32-23/h6-7,10-16,20H,3-5,8-9,17H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide is sourced from PubChem (CID 42817045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).