2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide

C15H15N7OS2 — CID 3743410

IUPAC2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
SMILESCC1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(N)=O)n31
InChIInChI=1S/C15H15N7OS2/c1-7-2-3-9-8(4-7)11-12-17-6-18-22(12)14-19-20-15(24-5-10(16)23)21(14)13(11)25-9/h6-7H,2-5H2,1H3,(H2,16,23)
InChIKeyOCAMYYKRQXODMG-UHFFFAOYSA-N
MW373.47 g/mol
LogP1.69
Rot. Bonds3

About 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide

2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide (PubChem CID 3743410) has the molecular formula C15H15N7OS2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
PubChem CID3743410
Molecular FormulaC15H15N7OS2
Molecular Weight373.47 g/mol
Exact Mass373.08
IUPAC Name2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
SMILESCC1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(N)=O)n31
InChIInChI=1S/C15H15N7OS2/c1-7-2-3-9-8(4-7)11-12-17-6-18-22(12)14-19-20-15(24-5-10(16)23)21(14)13(11)25-9/h6-7H,2-5H2,1H3,(H2,16,23)
InChIKeyOCAMYYKRQXODMG-UHFFFAOYSA-N
XLogP1.69
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3289183
2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide
CID 2047637
2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3957436
3,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 4223261
16-methyl-3-methylsulfanyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3905804
3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3725263
N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 4201946
3-[(2,4-dichlorophenyl)methylsulfanyl]-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 2965144
15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,8,10,13(18)-pentaene-3-thione
CID 3761086
1-morpholin-4-yl-2-(18-thia-2,4,5,7,8,10-hexazapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1(12),3,5,8,10,13(17)-hexaen-3-ylsulfanyl)ethanone
CID 3928684
pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate
CID 2000410
3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3694054

Frequently Asked Questions

What is the IUPAC name of 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide (CID 3743410) is 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide is CC1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(N)=O)n31.
What is the InChIKey of 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The InChIKey is OCAMYYKRQXODMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7OS2/c1-7-2-3-9-8(4-7)11-12-17-6-18-22(12)14-19-20-15(24-5-10(16)23)21(14)13(11)25-9/h6-7H,2-5H2,1H3,(H2,16,23).
What are the key properties of 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide has a molecular weight of 373.47 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3743410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).