2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C21H22N6O2S3 — CID 665681

IUPAC2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc(C)n(-c2nc(SCC(=O)Nc3nccs3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C21H22N6O2S3/c1-11-7-12(2)27(26-11)19-24-17(31-10-15(28)23-20-22-5-6-30-20)16-13-8-21(3,4)29-9-14(13)32-18(16)25-19/h5-7H,8-10H2,1-4H3,(H,22,23,28)
InChIKeyAXPCQQONFZSGSW-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.53
Rot. Bonds5

About 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 665681) has the molecular formula C21H22N6O2S3 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID665681
Molecular FormulaC21H22N6O2S3
Molecular Weight486.65 g/mol
Exact Mass486.10
IUPAC Name2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc(C)n(-c2nc(SCC(=O)Nc3nccs3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C21H22N6O2S3/c1-11-7-12(2)27(26-11)19-24-17(31-10-15(28)23-20-22-5-6-30-20)16-13-8-21(3,4)29-9-14(13)32-18(16)25-19/h5-7H,8-10H2,1-4H3,(H,22,23,28)
InChIKeyAXPCQQONFZSGSW-UHFFFAOYSA-N
XLogP4.53
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 665681) is 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cc1cc(C)n(-c2nc(SCC(=O)Nc3nccs3)c3c4c(sc3n2)COC(C)(C)C4)n1.
What is the InChIKey of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is AXPCQQONFZSGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S3/c1-11-7-12(2)27(26-11)19-24-17(31-10-15(28)23-20-22-5-6-30-20)16-13-8-21(3,4)29-9-14(13)32-18(16)25-19/h5-7H,8-10H2,1-4H3,(H,22,23,28).
What are the key properties of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 486.65 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 665681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).