4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

C20H22N6S2 — CID 133083890

IUPAC4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCSc1nc2c(sc3nc(N4CCCCC4)c4c(c32)CCCC4)c2nncn12
InChIInChI=1S/C20H22N6S2/c1-27-20-22-15-14-12-7-3-4-8-13(12)17(25-9-5-2-6-10-25)23-19(14)28-16(15)18-24-21-11-26(18)20/h11H,2-10H2,1H3
InChIKeyFEHLJUPWAJZRIQ-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.48
Rot. Bonds2

About 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (PubChem CID 133083890) has the molecular formula C20H22N6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.

Molecular Properties

Compound Name4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
PubChem CID133083890
Molecular FormulaC20H22N6S2
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC Name4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCSc1nc2c(sc3nc(N4CCCCC4)c4c(c32)CCCC4)c2nncn12
InChIInChI=1S/C20H22N6S2/c1-27-20-22-15-14-12-7-3-4-8-13(12)17(25-9-5-2-6-10-25)23-19(14)28-16(15)18-24-21-11-26(18)20/h11H,2-10H2,1H3
InChIKeyFEHLJUPWAJZRIQ-UHFFFAOYSA-N
XLogP4.48
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The IUPAC name of 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (CID 133083890) is 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.
What is the SMILES notation for 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The canonical SMILES for 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is CSc1nc2c(sc3nc(N4CCCCC4)c4c(c32)CCCC4)c2nncn12.
What is the InChIKey of 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The InChIKey is FEHLJUPWAJZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S2/c1-27-20-22-15-14-12-7-3-4-8-13(12)17(25-9-5-2-6-10-25)23-19(14)28-16(15)18-24-21-11-26(18)20/h11H,2-10H2,1H3.
What are the key properties of 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene has a molecular weight of 410.57 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-14-piperidin-1-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is sourced from PubChem (CID 133083890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).