10-methyl-17-oxa-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

C19H20N6O3S — CID 118641146

IUPAC10-methyl-17-oxa-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
SMILESCn1cc2c(n1)C(=O)NCCOCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H20N6O3S/c1-25-10-14-16(24-25)18(27)21-6-8-28-7-2-3-13-9-12(4-5-20-13)19-23-15(11-29-19)17(26)22-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,27)(H,22,26)
InChIKeyXCOXXUMXBZCHHV-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.88
Rot. Bonds

About 10-methyl-17-oxa-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-methyl-17-oxa-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 118641146) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 10-methyl-17-oxa-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-methyl-17-oxa-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 CID118641146
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name10-methyl-17-oxa-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
SMILESCn1cc2c(n1)C(=O)NCCOCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H20N6O3S/c1-25-10-14-16(24-25)18(27)21-6-8-28-7-2-3-13-9-12(4-5-20-13)19-23-15(11-29-19)17(26)22-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,27)(H,22,26)
InChIKeyXCOXXUMXBZCHHV-UHFFFAOYSA-N
XLogP1.88
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-methyl-17-oxa-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

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide
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US9586948, Example 22
CID 117872182
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
N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1-methylpyrazol-4-yl)-6-(1,3-thiazol-5-yl)pyridine-4-carboxamide
CID 156885752
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-fluoropyridin-4-yl)thiazole-4-carboxamide
CID 73437703
5-amino-N-[5-(6-aminooxepan-3-yl)-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 73438520
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-methylpyridin-2-yl)thiazole-4-carboxamide
CID 73438524
5-amino-N-[5-[(4S,5S)-4-amino-5-methoxycycloheptyl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 73602952
5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983239
5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 10-methyl-17-oxa-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-methyl-17-oxa-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 118641146) is 10-methyl-17-oxa-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-methyl-17-oxa-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-methyl-17-oxa-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 Cn1cc2c(n1)C(=O)NCCOCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-methyl-17-oxa-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 XCOXXUMXBZCHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-25-10-14-16(24-25)18(27)21-6-8-28-7-2-3-13-9-12(4-5-20-13)19-23-15(11-29-19)17(26)22-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,27)(H,22,26).
What are the key properties of 10-methyl-17-oxa-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-methyl-17-oxa-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 412.48 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-17-oxa-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 118641146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).