2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H26N4O4S — CID 39314841

IUPAC2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)NC[C@H]5CCCO5)cnc4c3cc2CO1
InChIInChI=1S/C22H26N4O4S/c1-3-22(2)8-16-13(11-30-22)7-15-18-19(31-20(15)25-16)21(28)26(12-24-18)10-17(27)23-9-14-5-4-6-29-14/h7,12,14H,3-6,8-11H2,1-2H3,(H,23,27)/t14-,22+/m1/s1
InChIKeyGKBVDDIHZIJTGV-PEBXRYMYSA-N
MW442.54 g/mol
LogP2.54
Rot. Bonds5

About 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 39314841) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID39314841
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)NC[C@H]5CCCO5)cnc4c3cc2CO1
InChIInChI=1S/C22H26N4O4S/c1-3-22(2)8-16-13(11-30-22)7-15-18-19(31-20(15)25-16)21(28)26(12-24-18)10-17(27)23-9-14-5-4-6-29-14/h7,12,14H,3-6,8-11H2,1-2H3,(H,23,27)/t14-,22+/m1/s1
InChIKeyGKBVDDIHZIJTGV-PEBXRYMYSA-N
XLogP2.54
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655022
N-[[(2R)-oxolan-2-yl]methyl]-2-(6-oxo-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 92883486
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
2-(11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 39333324
1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 95092239
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41041007
2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42109652
N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 93071640
(3S)-N-methyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883600
2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7080935
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 936876

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 39314841) is 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)NC[C@H]5CCCO5)cnc4c3cc2CO1.
What is the InChIKey of 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is GKBVDDIHZIJTGV-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-3-22(2)8-16-13(11-30-22)7-15-18-19(31-20(15)25-16)21(28)26(12-24-18)10-17(27)23-9-14-5-4-6-29-14/h7,12,14H,3-6,8-11H2,1-2H3,(H,23,27)/t14-,22+/m1/s1.
What are the key properties of 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 39314841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).