17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one

C18H22N4O2S — CID 118636247

IUPAC17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one
SMILESO=C1NCCOC2CCC(CC2)CNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C18H22N4O2S/c23-17-15-11-25-18(22-15)13-5-6-19-16(9-13)21-10-12-1-3-14(4-2-12)24-8-7-20-17/h5-6,9,11-12,14H,1-4,7-8,10H2,(H,19,21)(H,20,23)
InChIKeyNDMAKGOAMKLBNH-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.94
Rot. Bonds

About 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one

17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one (PubChem CID 118636247) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one.

Molecular Properties

Compound Name17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one
PubChem CID118636247
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one
SMILESO=C1NCCOC2CCC(CC2)CNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C18H22N4O2S/c23-17-15-11-25-18(22-15)13-5-6-19-16(9-13)21-10-12-1-3-14(4-2-12)24-8-7-20-17/h5-6,9,11-12,14H,1-4,7-8,10H2,(H,19,21)(H,20,23)
InChIKeyNDMAKGOAMKLBNH-UHFFFAOYSA-N
XLogP2.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one with MolForge

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Related Compounds

US9605007, Example 5
CID 118435403
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-fluoropyridine-2-carboxamide
CID 118435412
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118435560
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 118435617
N-[5-(6-amino-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-4-methoxycyclohexane-1-carboxamide
CID 71682058
N-(4-morpholin-2-ylphenyl)-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 67241057
4-(oxolan-2-ylmethyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 87408951
N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyanopyridine-2-carboxamide
CID 118435404
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide
CID 118435427
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethyl)pyridine-2-carboxamide
CID 118435434
US9896452, Example 92
CID 89741791
N-(3-methoxypropyl)-2-(2-phenylpyrimidin-5-yl)thiazole-4-carboxamide
CID 59252401

Frequently Asked Questions

What is the IUPAC name of 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one?
The IUPAC name of 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one (CID 118636247) is 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one.
What is the SMILES notation for 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one?
The canonical SMILES for 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one is O=C1NCCOC2CCC(CC2)CNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one?
The InChIKey is NDMAKGOAMKLBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17-15-11-25-18(22-15)13-5-6-19-16(9-13)21-10-12-1-3-14(4-2-12)24-8-7-20-17/h5-6,9,11-12,14H,1-4,7-8,10H2,(H,19,21)(H,20,23).
What are the key properties of 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one?
17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one has a molecular weight of 358.47 g/mol, XLogP of 2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxa-10-thia-3,5,14,23-tetrazatetracyclo[16.2.2.14,8.19,12]tetracosa-4,6,8(24),9(23),11-pentaen-13-one is sourced from PubChem (CID 118636247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).