N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide

C27H24N4O3S — CID 55817668

IUPACN-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(NC(=O)c4cccs4)c3)c2)c1
InChIInChI=1S/C27H24N4O3S/c1-18-6-2-9-21(14-18)30-27(34)31-22-10-3-7-19(15-22)17-28-25(32)20-8-4-11-23(16-20)29-26(33)24-12-5-13-35-24/h2-16H,17H2,1H3,(H,28,32)(H,29,33)(H2,30,31,34)
InChIKeyTYKBUTAAEZNGRD-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.88
Rot. Bonds7

About N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 55817668) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID55817668
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC NameN-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(NC(=O)c4cccs4)c3)c2)c1
InChIInChI=1S/C27H24N4O3S/c1-18-6-2-9-21(14-18)30-27(34)31-22-10-3-7-19(15-22)17-28-25(32)20-8-4-11-23(16-20)29-26(33)24-12-5-13-35-24/h2-16H,17H2,1H3,(H,28,32)(H,29,33)(H2,30,31,34)
InChIKeyTYKBUTAAEZNGRD-UHFFFAOYSA-N
XLogP5.88
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55461069
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
N-[3-[(thiophene-2-carbonylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926382
N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18532508
N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55386652
N-[4-(3-methylanilino)phenyl]thiophene-2-carboxamide
CID 112985944
N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 60514903
N-[3-[(2-amino-2-ethylbutyl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119643191
N-[3-[(2,5-dimethoxyphenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 33102267
N-[3-[(1-amino-2-methylpropan-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119524473
N-[4-(benzylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2979144
N-[3-(methoxymethyl)phenyl]thiophene-2-carboxamide
CID 32638339

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 55817668) is N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide is Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(NC(=O)c4cccs4)c3)c2)c1.
What is the InChIKey of N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is TYKBUTAAEZNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18-6-2-9-21(14-18)30-27(34)31-22-10-3-7-19(15-22)17-28-25(32)20-8-4-11-23(16-20)29-26(33)24-12-5-13-35-24/h2-16H,17H2,1H3,(H,28,32)(H,29,33)(H2,30,31,34).
What are the key properties of N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55817668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).