2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

C23H24N8O2S — CID 167139053

IUPAC2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESCc1c(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)cnn1C
InChIInChI=1S/C23H24N8O2S/c1-12-14(7-25-29(12)4)16-8-31-22(34-16)18-20(28-31)19-15(27-21(18)33)5-13(6-24-19)26-17(32)9-30-10-23(2,3)11-30/h5-8H,9-11H2,1-4H3,(H,26,32)(H,27,33)
InChIKeyMJLHQVFNVNQUPL-UHFFFAOYSA-N
MW476.57 g/mol
LogP2.77
Rot. Bonds4

About 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (PubChem CID 167139053) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
PubChem CID167139053
Molecular FormulaC23H24N8O2S
Molecular Weight476.57 g/mol
Exact Mass476.17
IUPAC Name2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESCc1c(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)cnn1C
InChIInChI=1S/C23H24N8O2S/c1-12-14(7-25-29(12)4)16-8-31-22(34-16)18-20(28-31)19-15(27-21(18)33)5-13(6-24-19)26-17(32)9-30-10-23(2,3)11-30/h5-8H,9-11H2,1-4H3,(H,26,32)(H,27,33)
InChIKeyMJLHQVFNVNQUPL-UHFFFAOYSA-N
XLogP2.77
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide with MolForge

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Related Compounds

2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 164547229
2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138790
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide
CID 164547321
N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 164548156
N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(propylamino)acetamide
CID 164547638
2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138910
2-[(2S)-2-methylmorpholin-4-yl]-N-[9-oxo-13-(1H-pyrrol-3-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 164547936
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167139054
3-(4-azaspiro[2.4]heptan-4-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]propanamide
CID 167138919
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
CID 167139066
2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138793
2-(3,3-dimethylazetidin-1-yl)-N-(5,6-dimethyl-3-pyridinyl)acetamide
CID 170635035

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (CID 167139053) is 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.
What is the SMILES notation for 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The canonical SMILES for 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is Cc1c(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)cnn1C.
What is the InChIKey of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The InChIKey is MJLHQVFNVNQUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c1-12-14(7-25-29(12)4)16-8-31-22(34-16)18-20(28-31)19-15(27-21(18)33)5-13(6-24-19)26-17(32)9-30-10-23(2,3)11-30/h5-8H,9-11H2,1-4H3,(H,26,32)(H,27,33).
What are the key properties of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide has a molecular weight of 476.57 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is sourced from PubChem (CID 167139053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).