N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C24H30N4O3S — CID 3850717

IUPACN-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCSCCC(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H30N4O3S/c1-16-6-8-19(9-7-16)25-23(30)20(10-11-32-2)26-24(31)27-13-17-12-18(15-27)21-4-3-5-22(29)28(21)14-17/h3-9,17-18,20H,10-15H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyLDMYBMBMHOJFJZ-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.05
Rot. Bonds6

About N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 3850717) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID3850717
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCSCCC(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H30N4O3S/c1-16-6-8-19(9-7-16)25-23(30)20(10-11-32-2)26-24(31)27-13-17-12-18(15-27)21-4-3-5-22(29)28(21)14-17/h3-9,17-18,20H,10-15H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyLDMYBMBMHOJFJZ-UHFFFAOYSA-N
XLogP3.05
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

N-[1-(4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3469722
N-[1-(3,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3744926
N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 171157083
(9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 131664647
6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 5180769
(1S,9R)-N-[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163030460
(1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163072124
(1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163060653
methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate
CID 45371552
(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 91638703
(2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid
CID 53214412
(1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163076046

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 3850717) is N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CSCCC(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is LDMYBMBMHOJFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-16-6-8-19(9-7-16)25-23(30)20(10-11-32-2)26-24(31)27-13-17-12-18(15-27)21-4-3-5-22(29)28(21)14-17/h3-9,17-18,20H,10-15H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 3850717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).