16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C24H28N6O3S — CID 145134363

IUPAC16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2ccc(c2)-c2cccc1n2
InChIInChI=1S/C24H28N6O3S/c31-23-20-4-1-3-19(26-20)17-5-10-29(15-17)9-2-13-34-14-8-25-24(32)22-21(27-23)16-30(28-22)18-6-11-33-12-7-18/h1,3-5,10,15-16,18H,2,6-9,11-14H2,(H,25,32)(H,27,31)
InChIKeyOTRNCYCBAWIJID-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.22
Rot. Bonds1

About 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 145134363) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID145134363
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2ccc(c2)-c2cccc1n2
InChIInChI=1S/C24H28N6O3S/c31-23-20-4-1-3-19(26-20)17-5-10-29(15-17)9-2-13-34-14-8-25-24(32)22-21(27-23)16-30(28-22)18-6-11-33-12-7-18/h1,3-5,10,15-16,18H,2,6-9,11-14H2,(H,25,32)(H,27,31)
InChIKeyOTRNCYCBAWIJID-UHFFFAOYSA-N
XLogP3.22
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 145134363) is 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2ccc(c2)-c2cccc1n2.
What is the InChIKey of 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is OTRNCYCBAWIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c31-23-20-4-1-3-19(26-20)17-5-10-29(15-17)9-2-13-34-14-8-25-24(32)22-21(27-23)16-30(28-22)18-6-11-33-12-7-18/h1,3-5,10,15-16,18H,2,6-9,11-14H2,(H,25,32)(H,27,31).
What are the key properties of 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 480.59 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(oxan-4-yl)-9-thia-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 145134363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).