N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide

C25H23N3O2S — CID 23794603

IUPACN-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCc2ccc(CN)cc2)cc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H23N3O2S/c1-16-6-11-20(24(29)27-15-18-9-7-17(14-26)8-10-18)12-21(16)28-25(30)23-13-19-4-2-3-5-22(19)31-23/h2-13H,14-15,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyQQTRCCOPVUZLJJ-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.85
Rot. Bonds6

About N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide

N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 23794603) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID23794603
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCc2ccc(CN)cc2)cc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H23N3O2S/c1-16-6-11-20(24(29)27-15-18-9-7-17(14-26)8-10-18)12-21(16)28-25(30)23-13-19-4-2-3-5-22(19)31-23/h2-13H,14-15,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyQQTRCCOPVUZLJJ-UHFFFAOYSA-N
XLogP4.85
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-3-benzamido-4-methylbenzamide
CID 23968860
N-[[4-(aminomethyl)phenyl]methyl]-3-[(3-fluorobenzoyl)amino]-4-methylbenzamide
CID 23768618
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 23906553
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
N-[5-(ethylcarbamoyl)-2-methylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 55782825
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987
N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23965170
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919647
N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23959898
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide (CID 23794603) is N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(C(=O)NCc2ccc(CN)cc2)cc1NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QQTRCCOPVUZLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16-6-11-20(24(29)27-15-18-9-7-17(14-26)8-10-18)12-21(16)28-25(30)23-13-19-4-2-3-5-22(19)31-23/h2-13H,14-15,26H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23794603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).