N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide

C26H30N2O3S — CID 2922181

IUPACN-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H30N2O3S/c1-31-23-12-21(32-2)7-8-22(23)24(29)27-19-3-5-20(6-4-19)28-25(30)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-8,12,16-18H,9-11,13-15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFIMBZBYDVLEGOU-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.82
Rot. Bonds6

About N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide

N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide (PubChem CID 2922181) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide
PubChem CID2922181
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC NameN-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H30N2O3S/c1-31-23-12-21(32-2)7-8-22(23)24(29)27-19-3-5-20(6-4-19)28-25(30)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-8,12,16-18H,9-11,13-15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFIMBZBYDVLEGOU-UHFFFAOYSA-N
XLogP5.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 842703
N-(2,3-dihydro-1H-inden-5-yl)-2-methoxy-4-methylsulfanylbenzamide
CID 2124983
N-(4-butylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 3515829
N-[4-[acetyl(methyl)amino]phenyl]-2-methoxy-4-methylsulfanylbenzamide
CID 670804
2-methoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-methylsulfanylbenzamide
CID 1078880
N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide
CID 2917667
N-[4-(diethylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide
CID 2162628
2-methoxy-4-methylsulfanyl-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 43926556
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
2-methoxy-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-methylsulfanylbenzamide
CID 41300075
N-[2-methoxy-5-(phenylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 23875300
2-methoxy-4-methylsulfanyl-N-propan-2-ylbenzamide
CID 669888

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide (CID 2922181) is N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide is COc1cc(SC)ccc1C(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide?
The InChIKey is FIMBZBYDVLEGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-31-23-12-21(32-2)7-8-22(23)24(29)27-19-3-5-20(6-4-19)28-25(30)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-8,12,16-18H,9-11,13-15H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide?
N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 2922181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).