12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

C29H28N4OS2 — CID 2039578

IUPAC12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
SMILESCSc1nc(N2CCC(Cc3ccccc3)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C29H28N4OS2/c1-35-29-31-25-23-20-9-5-10-21(20)24(22-11-6-16-34-22)30-28(23)36-26(25)27(32-29)33-14-12-19(13-15-33)17-18-7-3-2-4-8-18/h2-4,6-8,11,16,19H,5,9-10,12-15,17H2,1H3
InChIKeyZINBIMMNMJETIQ-UHFFFAOYSA-N
MW512.70 g/mol
LogP7.17
Rot. Bonds5

About 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (PubChem CID 2039578) has the molecular formula C29H28N4OS2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.

Molecular Properties

Compound Name12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
PubChem CID2039578
Molecular FormulaC29H28N4OS2
Molecular Weight512.70 g/mol
Exact Mass512.17
IUPAC Name12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
SMILESCSc1nc(N2CCC(Cc3ccccc3)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C29H28N4OS2/c1-35-29-31-25-23-20-9-5-10-21(20)24(22-11-6-16-34-22)30-28(23)36-26(25)27(32-29)33-14-12-19(13-15-33)17-18-7-3-2-4-8-18/h2-4,6-8,11,16,19H,5,9-10,12-15,17H2,1H3
InChIKeyZINBIMMNMJETIQ-UHFFFAOYSA-N
XLogP7.17
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The IUPAC name of 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (CID 2039578) is 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.
What is the SMILES notation for 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The canonical SMILES for 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is CSc1nc(N2CCC(Cc3ccccc3)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4.
What is the InChIKey of 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The InChIKey is ZINBIMMNMJETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4OS2/c1-35-29-31-25-23-20-9-5-10-21(20)24(22-11-6-16-34-22)30-28(23)36-26(25)27(32-29)33-14-12-19(13-15-33)17-18-7-3-2-4-8-18/h2-4,6-8,11,16,19H,5,9-10,12-15,17H2,1H3.
What are the key properties of 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene has a molecular weight of 512.70 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is sourced from PubChem (CID 2039578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).