2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide

C24H18Cl2N4O2S — CID 19699133

IUPAC2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESCn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3Cl)cc1)CC2
InChIInChI=1S/C24H18Cl2N4O2S/c1-29-13-15-8-10-30(20-9-11-33-22(20)21(15)28-29)24(32)14-2-5-17(6-3-14)27-23(31)18-7-4-16(25)12-19(18)26/h2-7,9,11-13H,8,10H2,1H3,(H,27,31)
InChIKeyXXRAFEGBKSUIRZ-UHFFFAOYSA-N
MW497.41 g/mol
LogP5.91
Rot. Bonds3

About 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide

2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide (PubChem CID 19699133) has the molecular formula C24H18Cl2N4O2S and a molecular weight of 497.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide
PubChem CID19699133
Molecular FormulaC24H18Cl2N4O2S
Molecular Weight497.41 g/mol
Exact Mass496.05
IUPAC Name2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESCn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3Cl)cc1)CC2
InChIInChI=1S/C24H18Cl2N4O2S/c1-29-13-15-8-10-30(20-9-11-33-22(20)21(15)28-29)24(32)14-2-5-17(6-3-14)27-23(31)18-7-4-16(25)12-19(18)26/h2-7,9,11-13H,8,10H2,1H3,(H,27,31)
InChIKeyXXRAFEGBKSUIRZ-UHFFFAOYSA-N
XLogP5.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4,5-Dihydropyrazolo[3,4-d]thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 9805201
2-Chloro-N-[4-(4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-4-fluoro-benzamide
CID 19699060
N-[4-[(4,5-Dihydropyrazolo[3,4-d] thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-chloro-2-fluorobenzamide
CID 19699076
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-2-methyl-benzamide
CID 19699093
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-5-fluoro-2-methyl-benzamide
CID 19699097
Cyclohexanecarboxylic acid [4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-amide
CID 19699114
2-Methyl-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 44374839
N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide
CID 10098338
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 155545798
2-methyl-N-[4-[4-(2-methylbenzoyl)-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl]phenyl]benzamide
CID 44374819
N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide
CID 1287945
2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 18933099

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide (CID 19699133) is 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide is Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3Cl)cc1)CC2.
What is the InChIKey of 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide?
The InChIKey is XXRAFEGBKSUIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2S/c1-29-13-15-8-10-30(20-9-11-33-22(20)21(15)28-29)24(32)14-2-5-17(6-3-14)27-23(31)18-7-4-16(25)12-19(18)26/h2-7,9,11-13H,8,10H2,1H3,(H,27,31).
What are the key properties of 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide?
2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide has a molecular weight of 497.41 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]benzamide is sourced from PubChem (CID 19699133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).