2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C22H21N5O3S3 — CID 664564

IUPAC2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C22H21N5O3S3/c1-26-9-7-15-16(11-26)33-19-18(15)20(29)27(13-3-5-14(30-2)6-4-13)22(25-19)32-12-17(28)24-21-23-8-10-31-21/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,23,24,28)
InChIKeyLPLVEOKBZMCNNV-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.63
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 664564) has the molecular formula C22H21N5O3S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID664564
Molecular FormulaC22H21N5O3S3
Molecular Weight499.64 g/mol
Exact Mass499.08
IUPAC Name2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C22H21N5O3S3/c1-26-9-7-15-16(11-26)33-19-18(15)20(29)27(13-3-5-14(30-2)6-4-13)22(25-19)32-12-17(28)24-21-23-8-10-31-21/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,23,24,28)
InChIKeyLPLVEOKBZMCNNV-UHFFFAOYSA-N
XLogP3.63
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 664564) is 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is LPLVEOKBZMCNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S3/c1-26-9-7-15-16(11-26)33-19-18(15)20(29)27(13-3-5-14(30-2)6-4-13)22(25-19)32-12-17(28)24-21-23-8-10-31-21/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 499.64 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 664564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).