1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile

C17H15N3OS — CID 154452184

IUPAC1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile
SMILESN#Cc1cncccccoccccccsccnc1
InChIInChI=1S/C17H15N3OS/c18-14-17-15-19-8-4-3-6-11-21-10-5-1-2-7-12-22-13-9-20-16-17/h1-13,15-16H/b2-1+,4-3+,10-5-,11-6-,12-7+,13-9+,17-15-,19-8+,20-16+
InChIKeyMVYGUCSOGCBNSR-GNRDUREQSA-N
MW309.39 g/mol
LogP4.50
Rot. Bonds

About 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile

1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile (PubChem CID 154452184) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile.

Molecular Properties

Compound Name1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile
PubChem CID154452184
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile
SMILESN#Cc1cncccccoccccccsccnc1
InChIInChI=1S/C17H15N3OS/c18-14-17-15-19-8-4-3-6-11-21-10-5-1-2-7-12-22-13-9-20-16-17/h1-13,15-16H/b2-1+,4-3+,10-5-,11-6-,12-7+,13-9+,17-15-,19-8+,20-16+
InChIKeyMVYGUCSOGCBNSR-GNRDUREQSA-N
XLogP4.50
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile?
The IUPAC name of 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile (CID 154452184) is 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile.
What is the SMILES notation for 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile?
The canonical SMILES for 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile is N#Cc1cncccccoccccccsccnc1.
What is the InChIKey of 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile?
The InChIKey is MVYGUCSOGCBNSR-GNRDUREQSA-N. The full InChI is InChI=1S/C17H15N3OS/c18-14-17-15-19-8-4-3-6-11-21-10-5-1-2-7-12-22-13-9-20-16-17/h1-13,15-16H/b2-1+,4-3+,10-5-,11-6-,12-7+,13-9+,17-15-,19-8+,20-16+.
What are the key properties of 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile?
1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile has a molecular weight of 309.39 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-14-thia-7,11-diazacycloicosa-2,4,6,8,10,12,15,17,19-nonaene-9-carbonitrile is sourced from PubChem (CID 154452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).