N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide

C21H21N3O2S — CID 25157071

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide
SMILESCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C21H21N3O2S/c1-2-20(25)23-13-14-5-7-15(8-6-14)21(26)24-18-12-16(9-10-17(18)22)19-4-3-11-27-19/h3-12H,2,13,22H2,1H3,(H,23,25)(H,24,26)
InChIKeyUMXRASXESHHBEI-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.28
Rot. Bonds6

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide (PubChem CID 25157071) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide
PubChem CID25157071
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide
SMILESCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C21H21N3O2S/c1-2-20(25)23-13-14-5-7-15(8-6-14)21(26)24-18-12-16(9-10-17(18)22)19-4-3-11-27-19/h3-12H,2,13,22H2,1H3,(H,23,25)(H,24,26)
InChIKeyUMXRASXESHHBEI-UHFFFAOYSA-N
XLogP4.28
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 66906051
HDAC inhibitor, Compound 1
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N-hydroxy-4-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 16661454
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218555
N-[2-amino-5-(thiophen-3-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218556
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
CID 155801622
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CID 156907310
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CID 156907317
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
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CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155512662

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide (CID 25157071) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide is CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide?
The InChIKey is UMXRASXESHHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-20(25)23-13-14-5-7-15(8-6-14)21(26)24-18-12-16(9-10-17(18)22)19-4-3-11-27-19/h3-12H,2,13,22H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide has a molecular weight of 379.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(propanoylamino)methyl]benzamide is sourced from PubChem (CID 25157071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).