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

C23H28N4O3S — CID 46138548

IUPACN-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)N(Cc1ccco1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C
InChIInChI=1S/C23H28N4O3S/c1-16(2)24-23(29)27(15-19-7-5-11-30-19)14-17-13-18(9-10-20(17)26(3)4)25-22(28)21-8-6-12-31-21/h5-13,16H,14-15H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyYMZVACPZAMSPRY-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.78
Rot. Bonds8

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

N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 46138548) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
PubChem CID46138548
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)N(Cc1ccco1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C
InChIInChI=1S/C23H28N4O3S/c1-16(2)24-23(29)27(15-19-7-5-11-30-19)14-17-13-18(9-10-20(17)26(3)4)25-22(28)21-8-6-12-31-21/h5-13,16H,14-15H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyYMZVACPZAMSPRY-UHFFFAOYSA-N
XLogP4.78
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.78
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-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111062
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(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42815648
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42817226
N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
N-[3-[1-(furan-2-yl)propan-2-ylcarbamoylamino]phenyl]thiophene-2-carboxamide
CID 55698314
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817045
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 83283392
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide (CID 46138548) is N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide is CC(C)NC(=O)N(Cc1ccco1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is YMZVACPZAMSPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16(2)24-23(29)27(15-19-7-5-11-30-19)14-17-13-18(9-10-20(17)26(3)4)25-22(28)21-8-6-12-31-21/h5-13,16H,14-15H2,1-4H3,(H,24,29)(H,25,28).
What are the key properties of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide?
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.78, 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-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46138548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).