4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide

C21H29N3O4S — CID 99782255

IUPAC4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2[C@@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C21H29N3O4S/c1-20(2)15-9-10-21(20)13-29(27,28)24(17(21)11-15)12-18(25)22-16-7-5-14(6-8-16)19(26)23(3)4/h5-8,15,17H,9-13H2,1-4H3,(H,22,25)/t15-,17-,21+/m1/s1
InChIKeyLUKFGJFRYGQGGP-CEQIKUNHSA-N
MW419.55 g/mol
LogP2.17
Rot. Bonds4

About 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 99782255) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID99782255
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2[C@@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C21H29N3O4S/c1-20(2)15-9-10-21(20)13-29(27,28)24(17(21)11-15)12-18(25)22-16-7-5-14(6-8-16)19(26)23(3)4/h5-8,15,17H,9-13H2,1-4H3,(H,22,25)/t15-,17-,21+/m1/s1
InChIKeyLUKFGJFRYGQGGP-CEQIKUNHSA-N
XLogP2.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide (CID 99782255) is 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CN2[C@@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)cc1.
What is the InChIKey of 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is LUKFGJFRYGQGGP-CEQIKUNHSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-20(2)15-9-10-21(20)13-29(27,28)24(17(21)11-15)12-18(25)22-16-7-5-14(6-8-16)19(26)23(3)4/h5-8,15,17H,9-13H2,1-4H3,(H,22,25)/t15-,17-,21+/m1/s1.
What are the key properties of 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 419.55 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 99782255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).