18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione

C19H17N5O4S — CID 86299139

IUPAC18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
SMILESO=C1Nc2cnccc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C19H17N5O4S/c25-17-13-2-3-20-10-14(13)23-18(26)15-11-29-19(24-15)12-1-4-21-16(9-12)28-8-7-27-6-5-22-17/h1-4,9-11H,5-8H2,(H,22,25)(H,23,26)
InChIKeyXVLSETZUMNGYQI-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.99
Rot. Bonds

About 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione

18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione (PubChem CID 86299139) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione.

Molecular Properties

Compound Name18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
PubChem CID86299139
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
SMILESO=C1Nc2cnccc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C19H17N5O4S/c25-17-13-2-3-20-10-14(13)23-18(26)15-11-29-19(24-15)12-1-4-21-16(9-12)28-8-7-27-6-5-22-17/h1-4,9-11H,5-8H2,(H,22,25)(H,23,26)
InChIKeyXVLSETZUMNGYQI-UHFFFAOYSA-N
XLogP1.99
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione with MolForge

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Related Compounds

ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 45483837
5-(Furan-3-carbonylamino)-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71061089
5-(Furan-2-carbonylamino)-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71061290
US9617282, Example 115
CID 86298932
US9617282, Example 110
CID 86298933
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 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The IUPAC name of 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione (CID 86299139) is 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione.
What is the SMILES notation for 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The canonical SMILES for 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione is O=C1Nc2cnccc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The InChIKey is XVLSETZUMNGYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c25-17-13-2-3-20-10-14(13)23-18(26)15-11-29-19(24-15)12-1-4-21-16(9-12)28-8-7-27-6-5-22-17/h1-4,9-11H,5-8H2,(H,22,25)(H,23,26).
What are the key properties of 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione has a molecular weight of 411.44 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dioxa-3-thia-7,10,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione is sourced from PubChem (CID 86299139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).