2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide

C22H23N5O5S — CID 95113639

IUPAC2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O
InChIInChI=1S/C22H23N5O5S/c1-13-5-6-17(31-2)15(10-13)23-18(28)12-26-22(30)27-16-7-9-33-19(16)20(29)25(21(27)24-26)11-14-4-3-8-32-14/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKeyXPRDGZLSUPKKBN-CQSZACIVSA-N
MW469.52 g/mol
LogP2.01
Rot. Bonds6

About 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 95113639) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID95113639
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O
InChIInChI=1S/C22H23N5O5S/c1-13-5-6-17(31-2)15(10-13)23-18(28)12-26-22(30)27-16-7-9-33-19(16)20(29)25(21(27)24-26)11-14-4-3-8-32-14/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKeyXPRDGZLSUPKKBN-CQSZACIVSA-N
XLogP2.01
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide with MolForge

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113603
N-(3,4-dimethylphenyl)-2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113586
N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113623
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide
CID 95113589
N-(2,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113604
N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199546
N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113621
2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 95113634
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 95113637
2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53199550
N-cyclohexyl-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 171688085
N-(2,5-dimethylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072084

Frequently Asked Questions

What is the IUPAC name of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 95113639) is 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O.
What is the InChIKey of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is XPRDGZLSUPKKBN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-13-5-6-17(31-2)15(10-13)23-18(28)12-26-22(30)27-16-7-9-33-19(16)20(29)25(21(27)24-26)11-14-4-3-8-32-14/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,23,28)/t14-/m1/s1.
What are the key properties of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 469.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 95113639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).