8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C23H29N5S — CID 3762335

IUPAC8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESc1nc(N2CCCCC2)c2sc3nc(N4CCCCC4)c4c(c3c2n1)CCCC4
InChIInChI=1S/C23H29N5S/c1-5-11-27(12-6-1)21-17-10-4-3-9-16(17)18-19-20(29-23(18)26-21)22(25-15-24-19)28-13-7-2-8-14-28/h15H,1-14H2
InChIKeyVGINUKUSRJAMLE-UHFFFAOYSA-N
MW407.59 g/mol
LogP5.10
Rot. Bonds2

About 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 3762335) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID3762335
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESc1nc(N2CCCCC2)c2sc3nc(N4CCCCC4)c4c(c3c2n1)CCCC4
InChIInChI=1S/C23H29N5S/c1-5-11-27(12-6-1)21-17-10-4-3-9-16(17)18-19-20(29-23(18)26-21)22(25-15-24-19)28-13-7-2-8-14-28/h15H,1-14H2
InChIKeyVGINUKUSRJAMLE-UHFFFAOYSA-N
XLogP5.10
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene with MolForge

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Related Compounds

(8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)hydrazine
CID 1391116
N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3372038
11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811
N-(2-phenylethyl)-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3284722
4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
CID 159672314
4-[8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]morpholine
CID 1421223
4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 3657822
8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 1237643
4-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)morpholine
CID 6984460
N-(3-methylbutyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3447903
8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 134201370
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

Frequently Asked Questions

What is the IUPAC name of 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The IUPAC name of 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 3762335) is 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.
What is the SMILES notation for 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The canonical SMILES for 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is c1nc(N2CCCCC2)c2sc3nc(N4CCCCC4)c4c(c3c2n1)CCCC4.
What is the InChIKey of 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is VGINUKUSRJAMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-5-11-27(12-6-1)21-17-10-4-3-9-16(17)18-19-20(29-23(18)26-21)22(25-15-24-19)28-13-7-2-8-14-28/h15H,1-14H2.
What are the key properties of 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene has a molecular weight of 407.59 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is sourced from PubChem (CID 3762335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).