2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C21H24N4O4S — CID 40962258

IUPAC2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NC[C@H]1CCCO1)CCCS3
InChIInChI=1S/C21H24N4O4S/c1-28-13-5-6-16-15(10-13)18-19(20(27)24-7-3-9-30-21(24)23-18)25(16)12-17(26)22-11-14-4-2-8-29-14/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,22,26)/t14-/m1/s1
InChIKeyRSPPUDUBXRDABA-CQSZACIVSA-N
MW428.51 g/mol
LogP2.15
Rot. Bonds5

About 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 40962258) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID40962258
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NC[C@H]1CCCO1)CCCS3
InChIInChI=1S/C21H24N4O4S/c1-28-13-5-6-16-15(10-13)18-19(20(27)24-7-3-9-30-21(24)23-18)25(16)12-17(26)22-11-14-4-2-8-29-14/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,22,26)/t14-/m1/s1
InChIKeyRSPPUDUBXRDABA-CQSZACIVSA-N
XLogP2.15
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-cyclopentyl-2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)acetamide
CID 7708971
N-[(2S)-butan-2-yl]-2-(4-methoxy-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7692924
2-(13-fluoro-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-(furan-2-ylmethyl)acetamide
CID 7692932
2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40842952
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40884901
2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708947
2-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 46418634
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124643
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 23410667
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46922963

Frequently Asked Questions

What is the IUPAC name of 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 40962258) is 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NC[C@H]1CCCO1)CCCS3.
What is the InChIKey of 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is RSPPUDUBXRDABA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-28-13-5-6-16-15(10-13)18-19(20(27)24-7-3-9-30-21(24)23-18)25(16)12-17(26)22-11-14-4-2-8-29-14/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,22,26)/t14-/m1/s1.
What are the key properties of 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40962258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).