N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

C26H25FN4O3S — CID 46111224

IUPACN-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)Nc2ccccc2F)cc1CN(Cc1ccco1)C(=O)c1cccs1
InChIInChI=1S/C26H25FN4O3S/c1-30(2)23-12-11-19(28-26(33)29-22-9-4-3-8-21(22)27)15-18(23)16-31(17-20-7-5-13-34-20)25(32)24-10-6-14-35-24/h3-15H,16-17H2,1-2H3,(H2,28,29,33)
InChIKeyFGNRDFUVEOOTKL-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.03
Rot. Bonds8

About N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 46111224) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID46111224
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC NameN-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)Nc2ccccc2F)cc1CN(Cc1ccco1)C(=O)c1cccs1
InChIInChI=1S/C26H25FN4O3S/c1-30(2)23-12-11-19(28-26(33)29-22-9-4-3-8-21(22)27)15-18(23)16-31(17-20-7-5-13-34-20)25(32)24-10-6-14-35-24/h3-15H,16-17H2,1-2H3,(H2,28,29,33)
InChIKeyFGNRDFUVEOOTKL-UHFFFAOYSA-N
XLogP6.03
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.03
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-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42817226
N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111062
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
N,N-bis(furan-2-ylmethyl)thiophene-2-carboxamide
CID 52548112
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42815648
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
CID 42817460
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183
N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 46137705
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817045

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (CID 46111224) is N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is CN(C)c1ccc(NC(=O)Nc2ccccc2F)cc1CN(Cc1ccco1)C(=O)c1cccs1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is FGNRDFUVEOOTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-30(2)23-12-11-19(28-26(33)29-22-9-4-3-8-21(22)27)15-18(23)16-31(17-20-7-5-13-34-20)25(32)24-10-6-14-35-24/h3-15H,16-17H2,1-2H3,(H2,28,29,33).
What are the key properties of N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 46111224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).