3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C22H22N2S — CID 102405963

IUPAC3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCCCn1c2ccccc2c2sc3c4ccccc4n(CCC)c3c21
InChIInChI=1S/C22H22N2S/c1-3-13-23-17-11-7-5-9-15(17)21-19(23)20-22(25-21)16-10-6-8-12-18(16)24(20)14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyJBWGACGYHNSJSF-UHFFFAOYSA-N
MW346.50 g/mol
LogP6.78
Rot. Bonds4

About 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 102405963) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID102405963
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCCCn1c2ccccc2c2sc3c4ccccc4n(CCC)c3c21
InChIInChI=1S/C22H22N2S/c1-3-13-23-17-11-7-5-9-15(17)21-19(23)20-22(25-21)16-10-6-8-12-18(16)24(20)14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyJBWGACGYHNSJSF-UHFFFAOYSA-N
XLogP6.78
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 102405963) is 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is CCCn1c2ccccc2c2sc3c4ccccc4n(CCC)c3c21.
What is the InChIKey of 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is JBWGACGYHNSJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-3-13-23-17-11-7-5-9-15(17)21-19(23)20-22(25-21)16-10-6-8-12-18(16)24(20)14-4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 346.50 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dipropyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 102405963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).