2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide

C24H32N4O2S2 — CID 2004442

IUPAC2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C24H32N4O2S2/c1-7-28(8-2)18(29)12-31-23-21-20(25-13-26-23)19-15-10-24(5,6)30-11-16(15)17(9-14(3)4)27-22(19)32-21/h13-14H,7-12H2,1-6H3
InChIKeyRQCXCWMJQPTAOT-UHFFFAOYSA-N
MW472.68 g/mol
LogP5.25
Rot. Bonds7

About 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide

2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide (PubChem CID 2004442) has the molecular formula C24H32N4O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide
PubChem CID2004442
Molecular FormulaC24H32N4O2S2
Molecular Weight472.68 g/mol
Exact Mass472.20
IUPAC Name2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C24H32N4O2S2/c1-7-28(8-2)18(29)12-31-23-21-20(25-13-26-23)19-15-10-24(5,6)30-11-16(15)17(9-14(3)4)27-22(19)32-21/h13-14H,7-12H2,1-6H3
InChIKeyRQCXCWMJQPTAOT-UHFFFAOYSA-N
XLogP5.25
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide 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-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide?
The IUPAC name of 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide (CID 2004442) is 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide?
The InChIKey is RQCXCWMJQPTAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S2/c1-7-28(8-2)18(29)12-31-23-21-20(25-13-26-23)19-15-10-24(5,6)30-11-16(15)17(9-14(3)4)27-22(19)32-21/h13-14H,7-12H2,1-6H3.
What are the key properties of 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide?
2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide has a molecular weight of 472.68 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-8-(2-methylpropyl)-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]-N,N-diethylacetamide is sourced from PubChem (CID 2004442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).