10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C22H24N6O5S — CID 86298933

IUPAC10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCCCO3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H24N6O5S/c29-20-16-13-34-22(26-16)14-4-5-23-17(11-14)32-10-9-31-8-6-24-21(30)19-15(25-20)12-28(27-19)18-3-1-2-7-33-18/h4-5,11-13,18H,1-3,6-10H2,(H,24,30)(H,25,29)
InChIKeyKBQQFCIOZDIUAF-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.49
Rot. Bonds1

About 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 86298933) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID86298933
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCCCO3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H24N6O5S/c29-20-16-13-34-22(26-16)14-4-5-23-17(11-14)32-10-9-31-8-6-24-21(30)19-15(25-20)12-28(27-19)18-3-1-2-7-33-18/h4-5,11-13,18H,1-3,6-10H2,(H,24,30)(H,25,29)
InChIKeyKBQQFCIOZDIUAF-UHFFFAOYSA-N
XLogP2.49
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Related Compounds

10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 118719446
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-methoxypyridin-3-yl)thiazole-4-carboxamide
CID 73438525
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 90072519
US9546152, example 46
CID 74222752
US9617282, Example 115
CID 86298932
US9617282, Example 111
CID 86298934
US9617282, Example 112
CID 86298935
US9617282, Example 113
CID 86298936
US9617282, Example 114
CID 86299000
US9617282, Example 116
CID 86299001
US9617282, Example 43
CID 86299069
US9617282, Example 121
CID 86299070

Frequently Asked Questions

What is the IUPAC name of 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 86298933) is 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is O=C1Nc2cn(C3CCCCO3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is KBQQFCIOZDIUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c29-20-16-13-34-22(26-16)14-4-5-23-17(11-14)32-10-9-31-8-6-24-21(30)19-15(25-20)12-28(27-19)18-3-1-2-7-33-18/h4-5,11-13,18H,1-3,6-10H2,(H,24,30)(H,25,29).
What are the key properties of 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 484.54 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 86298933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).