(5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone

C16H23N3O5S — CID 97441622

IUPAC(5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
SMILESCc1cc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(C)C)S4(=O)=O)O3)no1
InChIInChI=1S/C16H23N3O5S/c1-10(2)6-19-9-16-8-18(15(20)13-4-11(3)24-17-13)7-12(23-16)5-14(16)25(19,21)22/h4,10,12,14H,5-9H2,1-3H3/t12-,14+,16+/m1/s1
InChIKeyBBIOENGHGPEGBB-INWMFGNUSA-N
MW369.44 g/mol
LogP0.64
Rot. Bonds3

About (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone

(5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone (PubChem CID 97441622) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
PubChem CID97441622
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name(5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
SMILESCc1cc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(C)C)S4(=O)=O)O3)no1
InChIInChI=1S/C16H23N3O5S/c1-10(2)6-19-9-16-8-18(15(20)13-4-11(3)24-17-13)7-12(23-16)5-14(16)25(19,21)22/h4,10,12,14H,5-9H2,1-3H3/t12-,14+,16+/m1/s1
InChIKeyBBIOENGHGPEGBB-INWMFGNUSA-N
XLogP0.64
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone with MolForge

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Related Compounds

[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131687620
[(1S,5S,7R)-3-benzyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441471
[(1S,5S,7R)-3-[(4-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441498
[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441542
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133136509
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 134689585
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597
(6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 131688871
[(1S,5S,7R)-3-[2-(4-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 97441553
(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 97441598
[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 155869940

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone (CID 97441622) is (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone is Cc1cc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(C)C)S4(=O)=O)O3)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
The InChIKey is BBIOENGHGPEGBB-INWMFGNUSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-10(2)6-19-9-16-8-18(15(20)13-4-11(3)24-17-13)7-12(23-16)5-14(16)25(19,21)22/h4,10,12,14H,5-9H2,1-3H3/t12-,14+,16+/m1/s1.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
(5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone has a molecular weight of 369.44 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone is sourced from PubChem (CID 97441622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).