N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C22H22Cl2N4O3S — CID 26959330

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H22Cl2N4O3S/c1-12-17-20(25-15-9-4-3-5-10-28(15)21(17)30)32-19(12)22(31)27(2)11-16(29)26-18-13(23)7-6-8-14(18)24/h6-8H,3-5,9-11H2,1-2H3,(H,26,29)
InChIKeyZEJJRBAYZZHGFO-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.51
Rot. Bonds4

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 26959330) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID26959330
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H22Cl2N4O3S/c1-12-17-20(25-15-9-4-3-5-10-28(15)21(17)30)32-19(12)22(31)27(2)11-16(29)26-18-13(23)7-6-8-14(18)24/h6-8H,3-5,9-11H2,1-2H3,(H,26,29)
InChIKeyZEJJRBAYZZHGFO-UHFFFAOYSA-N
XLogP4.51
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide 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-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 38560101
3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
CID 39165077
N,4-dimethyl-2-oxo-N-pentan-3-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55733399
N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520702
N-(1-aminopropan-2-yl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119581495
N-cycloheptyl-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 51287181
4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide
CID 26720801
N-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55382577
4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 26953439
N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 60535056
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119504817

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 26959330) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is ZEJJRBAYZZHGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-12-17-20(25-15-9-4-3-5-10-28(15)21(17)30)32-19(12)22(31)27(2)11-16(29)26-18-13(23)7-6-8-14(18)24/h6-8H,3-5,9-11H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 493.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 26959330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).