4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene

C24H32N4OS2 — CID 3264294

IUPAC4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene
SMILESCSc1nc(N2CCCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C24H32N4OS2/c1-14(2)11-17-16-13-29-24(3,4)12-15(16)18-19-20(31-22(18)25-17)21(27-23(26-19)30-5)28-9-7-6-8-10-28/h14H,6-13H2,1-5H3
InChIKeyQOJNVGCJQUZYTP-UHFFFAOYSA-N
MW456.68 g/mol
LogP6.00
Rot. Bonds4

About 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene

4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene (PubChem CID 3264294) has the molecular formula C24H32N4OS2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene.

Molecular Properties

Compound Name4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene
PubChem CID3264294
Molecular FormulaC24H32N4OS2
Molecular Weight456.68 g/mol
Exact Mass456.20
IUPAC Name4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene
SMILESCSc1nc(N2CCCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C24H32N4OS2/c1-14(2)11-17-16-13-29-24(3,4)12-15(16)18-19-20(31-22(18)25-17)21(27-23(26-19)30-5)28-9-7-6-8-10-28/h14H,6-13H2,1-5H3
InChIKeyQOJNVGCJQUZYTP-UHFFFAOYSA-N
XLogP6.00
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene with MolForge

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Related Compounds

4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-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-hexaene
CID 3485793
[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]hydrazine
CID 2042229
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
N-(2-methoxyethyl)-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-amine
CID 4263542
N-(2,2-dimethoxyethyl)-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-amine
CID 2039672
3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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)amino]propan-1-ol
CID 3742279
4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-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-amine
CID 4556247
(2S)-1-[[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]amino]propan-2-ol
CID 2018868
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
N-(4,4-dimethyl-15-methylsulfanyl-8-propan-2-yl-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)-N',N'-dimethylethane-1,2-diamine
CID 3698630
N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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-amine
CID 3375604
N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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-amine
CID 4660725

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene?
The IUPAC name of 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene (CID 3264294) is 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene.
What is the SMILES notation for 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene?
The canonical SMILES for 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene is CSc1nc(N2CCCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4.
What is the InChIKey of 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene?
The InChIKey is QOJNVGCJQUZYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS2/c1-14(2)11-17-16-13-29-24(3,4)12-15(16)18-19-20(31-22(18)25-17)21(27-23(26-19)30-5)28-9-7-6-8-10-28/h14H,6-13H2,1-5H3.
What are the key properties of 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene?
4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene has a molecular weight of 456.68 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-13-piperidin-1-yl-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-hexaene is sourced from PubChem (CID 3264294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).