13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene

C20H22N2OS2 — CID 101460141

IUPAC13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene
SMILESc1c2nc(c3c1CCC3)SCCOCCSc1nc-2cc2c1CCC2
InChIInChI=1S/C20H22N2OS2/c1-3-13-11-17-18-12-14-4-2-6-16(14)20(22-18)25-10-8-23-7-9-24-19(21-17)15(13)5-1/h11-12H,1-10H2
InChIKeyOMKITXPZXREXHS-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.34
Rot. Bonds

About 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene

13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene (PubChem CID 101460141) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene.

Molecular Properties

Compound Name13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene
PubChem CID101460141
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene
SMILESc1c2nc(c3c1CCC3)SCCOCCSc1nc-2cc2c1CCC2
InChIInChI=1S/C20H22N2OS2/c1-3-13-11-17-18-12-14-4-2-6-16(14)20(22-18)25-10-8-23-7-9-24-19(21-17)15(13)5-1/h11-12H,1-10H2
InChIKeyOMKITXPZXREXHS-UHFFFAOYSA-N
XLogP4.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene?
The IUPAC name of 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene (CID 101460141) is 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene.
What is the SMILES notation for 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene?
The canonical SMILES for 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene is c1c2nc(c3c1CCC3)SCCOCCSc1nc-2cc2c1CCC2.
What is the InChIKey of 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene?
The InChIKey is OMKITXPZXREXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-3-13-11-17-18-12-14-4-2-6-16(14)20(22-18)25-10-8-23-7-9-24-19(21-17)15(13)5-1/h11-12H,1-10H2.
What are the key properties of 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene?
13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene has a molecular weight of 370.54 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene is sourced from PubChem (CID 101460141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).