N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

C24H24N2O3S — CID 127026990

IUPACN-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIInChI=1S/C24H24N2O3S/c1-26(2)13-3-12-25-23(27)17-6-4-16(5-7-17)21-10-11-22(30-21)18-8-9-20-19(14-18)15-29-24(20)28/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,27)
InChIKeyKTZTYCVSYSLHOE-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.43
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (PubChem CID 127026990) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
PubChem CID127026990
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIInChI=1S/C24H24N2O3S/c1-26(2)13-3-12-25-23(27)17-6-4-16(5-7-17)21-10-11-22(30-21)18-8-9-20-19(14-18)15-29-24(20)28/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,27)
InChIKeyKTZTYCVSYSLHOE-UHFFFAOYSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-[[2-[(4-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073557
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073552
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
CID 2364533
4-[2-(Cyclohexylamino)-2-oxo-1-[(1-oxo-2-thiophen-2-ylethyl)-(phenylmethyl)amino]ethyl]benzoic acid methyl ester
CID 3191162
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3464336
[2-(Benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3924848
4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127029491
4-[(1S)-1-[[2-[(4-propan-2-ylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 168297548
methyl 4-[(1S)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate
CID 156073559
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
CID 53261774
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
CID 2364510
4-{Cyclohexylcarbamoyl-[phenethyl-(2-thiophen-2-yl-acetyl)-amino]-methyl}-benzoic acid methyl ester
CID 3191168

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (CID 127026990) is N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The InChIKey is KTZTYCVSYSLHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-26(2)13-3-12-25-23(27)17-6-4-16(5-7-17)21-10-11-22(30-21)18-8-9-20-19(14-18)15-29-24(20)28/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide has a molecular weight of 420.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is sourced from PubChem (CID 127026990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).