N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

C22H27N3O3S — CID 162813850

IUPACN-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H]2C[C@H](C1)c1ccc(NC(=O)c3cccs3)c(=O)n1C2
InChIInChI=1S/C22H27N3O3S/c1-22(2,3)10-19(26)24-11-14-9-15(13-24)17-7-6-16(21(28)25(17)12-14)23-20(27)18-5-4-8-29-18/h4-8,14-15H,9-13H2,1-3H3,(H,23,27)/t14-,15-/m1/s1
InChIKeyJCSWZDOSZCSXLZ-HUUCEWRRSA-N
MW413.54 g/mol
LogP3.54
Rot. Bonds3

About N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (PubChem CID 162813850) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
PubChem CID162813850
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H]2C[C@H](C1)c1ccc(NC(=O)c3cccs3)c(=O)n1C2
InChIInChI=1S/C22H27N3O3S/c1-22(2,3)10-19(26)24-11-14-9-15(13-24)17-7-6-16(21(28)25(17)12-14)23-20(27)18-5-4-8-29-18/h4-8,14-15H,9-13H2,1-3H3,(H,23,27)/t14-,15-/m1/s1
InChIKeyJCSWZDOSZCSXLZ-HUUCEWRRSA-N
XLogP3.54
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
CID 7142699
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide
CID 78441715
1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea
CID 162812711
1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 7142715
N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide
CID 78454200
2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 73139003
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(4-methoxyphenyl)acetamide
CID 5005091
N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
CID 11884413
2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 11885892
N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
CID 7155547
1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 162810900
2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 74505511

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (CID 162813850) is N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is CC(C)(C)CC(=O)N1C[C@H]2C[C@H](C1)c1ccc(NC(=O)c3cccs3)c(=O)n1C2.
What is the InChIKey of N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
The InChIKey is JCSWZDOSZCSXLZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-22(2,3)10-19(26)24-11-14-9-15(13-24)17-7-6-16(21(28)25(17)12-14)23-20(27)18-5-4-8-29-18/h4-8,14-15H,9-13H2,1-3H3,(H,23,27)/t14-,15-/m1/s1.
What are the key properties of N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 162813850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).