2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide

C26H23N3O2S — CID 70343806

IUPAC2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccsc43)cc2)c(C)c1
InChIInChI=1S/C26H23N3O2S/c1-17-5-10-23(18(2)14-17)24(30)27-21-8-6-19(7-9-21)25(31)29-16-22-4-3-12-28(22)15-20-11-13-32-26(20)29/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyXAASYAROFLGSTM-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.63
Rot. Bonds3

About 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide

2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide (PubChem CID 70343806) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
PubChem CID70343806
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccsc43)cc2)c(C)c1
InChIInChI=1S/C26H23N3O2S/c1-17-5-10-23(18(2)14-17)24(30)27-21-8-6-19(7-9-21)25(31)29-16-22-4-3-12-28(22)15-20-11-13-32-26(20)29/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyXAASYAROFLGSTM-UHFFFAOYSA-N
XLogP5.63
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide
CID 70344377
2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 70344850
2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide
CID 70344460
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
3-methyl-N-[4-(4H-pyrrolo[1,2-a]quinoxaline-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 56636360
N-[4-(2-chloro-6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]-2,4-dimethylbenzamide
CID 67624769
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
N-(4-tert-butylphenyl)-2,4-dimethylbenzamide
CID 953234
N-(2,3-dihydro-1H-indol-5-yl)-2,4-dimethylbenzamide
CID 63252782
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,4-dimethylbenzamide
CID 42424076

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide (CID 70343806) is 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccsc43)cc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The InChIKey is XAASYAROFLGSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-17-5-10-23(18(2)14-17)24(30)27-21-8-6-19(7-9-21)25(31)29-16-22-4-3-12-28(22)15-20-11-13-32-26(20)29/h3-14H,15-16H2,1-2H3,(H,27,30).
What are the key properties of 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide has a molecular weight of 441.56 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide is sourced from PubChem (CID 70343806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).