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

C19H21N7O3S — CID 90431433

IUPAC10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCOCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C19H21N7O3S/c1-25-6-8-29-7-5-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-30-19(23-14)12-3-4-20-15(25)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyZDSINYMZTIWOHM-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.39
Rot. Bonds

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

10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 90431433) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID90431433
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCOCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C19H21N7O3S/c1-25-6-8-29-7-5-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-30-19(23-14)12-3-4-20-15(25)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyZDSINYMZTIWOHM-UHFFFAOYSA-N
XLogP1.39
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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

4-N-[(4-cyano-1,3-thiazol-2-yl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469617
1-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469815
4-Methyl-2-phenyl-thiazole-5-carboxylic acid (6-morpholin-4-yl-pyridin-3-yl)-amide
CID 36145850
US9617282, Example 47
CID 118641177
US9617282, Example 95
CID 118641364
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
5-amino-N-[5-(4-amino-5-methoxy-azepan-1-yl)-1-methyl-pyrazol-4-yl]-2-(2-pyridyl)thiazole-4-carboxamide
CID 74983191
5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 74983247
5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(4-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 74983253
5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 74983262
5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 74983266
5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-thiazole-4-carboxamide
CID 74983279

Frequently Asked Questions

What is the IUPAC name of 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 90431433) is 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN1CCOCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.
What is the InChIKey of 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is ZDSINYMZTIWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-25-6-8-29-7-5-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-30-19(23-14)12-3-4-20-15(25)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,21,28)(H,22,27).
What are the key properties of 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 427.49 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-dimethyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 90431433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).