2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide

C21H26N4O2S3 — CID 3985784

IUPAC2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide
SMILESCSc1nc(SCC(N)=O)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C21H26N4O2S3/c1-10(2)6-13-12-8-27-21(3,4)7-11(12)15-16-17(30-18(15)23-13)19(29-9-14(22)26)25-20(24-16)28-5/h10H,6-9H2,1-5H3,(H2,22,26)
InChIKeyOYEFUBZKKRFFIH-UHFFFAOYSA-N
MW462.67 g/mol
LogP4.59
Rot. Bonds6

About 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide

2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide (PubChem CID 3985784) has the molecular formula C21H26N4O2S3 and a molecular weight of 462.67 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide
PubChem CID3985784
Molecular FormulaC21H26N4O2S3
Molecular Weight462.67 g/mol
Exact Mass462.12
IUPAC Name2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide
SMILESCSc1nc(SCC(N)=O)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C21H26N4O2S3/c1-10(2)6-13-12-8-27-21(3,4)7-11(12)15-16-17(30-18(15)23-13)19(29-9-14(22)26)25-20(24-16)28-5/h10H,6-9H2,1-5H3,(H2,22,26)
InChIKeyOYEFUBZKKRFFIH-UHFFFAOYSA-N
XLogP4.59
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide (CID 3985784) is 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide is CSc1nc(SCC(N)=O)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4.
What is the InChIKey of 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide?
The InChIKey is OYEFUBZKKRFFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S3/c1-10(2)6-13-12-8-27-21(3,4)7-11(12)15-16-17(30-18(15)23-13)19(29-9-14(22)26)25-20(24-16)28-5/h10H,6-9H2,1-5H3,(H2,22,26).
What are the key properties of 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide?
2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide has a molecular weight of 462.67 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]sulfanyl]acetamide is sourced from PubChem (CID 3985784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).