N-(3-chlorophenyl)-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]acetamide

C24H24ClN5O2S2 — CID 3783880

About N-(3-chlorophenyl)-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]acetamide

N-(3-chlorophenyl)-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]acetamide (PubChem CID 3783880) has the molecular formula C24H24ClN5O2S2 and a molecular weight of 514.08 g/mol. Its IUPAC name is N-(3-chlorophenyl)-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]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-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]acetamide
• PubChem CID: 3783880
• Molecular Formula: C24H24ClN5O2S2
• Molecular Weight: 514.08 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-(3-chlorophenyl)-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]acetamide
• SMILES: Cc1cc(C)n(-c2nc(SCC(=O)Nc3cccc(Cl)c3)c3c4c(sc3n2)COC(C)(C)C4)n1
• InChI: InChI=1S/C24H24ClN5O2S2/c1-13-8-14(2)30(29-13)23-27-21(33-12-19(31)26-16-7-5-6-15(25)9-16)20-17-10-24(3,4)32-11-18(17)34-22(20)28-23/h5-9H,10-12H2,1-4H3,(H,26,31)
• InChIKey: VWDKZWYMTJMACB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.08
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-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]acetamide?

The IUPAC name of N-(3-chlorophenyl)-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]acetamide (CID 3783880) is N-(3-chlorophenyl)-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]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-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]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-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]acetamide is Cc1cc(C)n(-c2nc(SCC(=O)Nc3cccc(Cl)c3)c3c4c(sc3n2)COC(C)(C)C4)n1.

What is the InChIKey of N-(3-chlorophenyl)-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]acetamide?

The InChIKey is VWDKZWYMTJMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S2/c1-13-8-14(2)30(29-13)23-27-21(33-12-19(31)26-16-7-5-6-15(25)9-16)20-17-10-24(3,4)32-11-18(17)34-22(20)28-23/h5-9H,10-12H2,1-4H3,(H,26,31).

What are the key properties of N-(3-chlorophenyl)-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]acetamide?

N-(3-chlorophenyl)-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]acetamide has a molecular weight of 514.08 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-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]acetamide is sourced from PubChem (CID 3783880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).