[(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

C16H23N3O4S2 — CID 131687620

IUPAC[(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
SMILESCc1nc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(C)C)S4(=O)=O)O3)cs1
InChIInChI=1S/C16H23N3O4S2/c1-10(2)5-19-9-16-8-18(15(20)13-7-24-11(3)17-13)6-12(23-16)4-14(16)25(19,21)22/h7,10,12,14H,4-6,8-9H2,1-3H3/t12-,14+,16+/m1/s1
InChIKeyPDNMUJBLNAFGRV-INWMFGNUSA-N
MW385.51 g/mol
LogP1.11
Rot. Bonds3

About [(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

[(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 (PubChem CID 131687620) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131687620
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Name[(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
SMILESCc1nc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(C)C)S4(=O)=O)O3)cs1
InChIInChI=1S/C16H23N3O4S2/c1-10(2)5-19-9-16-8-18(15(20)13-7-24-11(3)17-13)6-12(23-16)4-14(16)25(19,21)22/h7,10,12,14H,4-6,8-9H2,1-3H3/t12-,14+,16+/m1/s1
InChIKeyPDNMUJBLNAFGRV-INWMFGNUSA-N
XLogP1.11
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(1S,5S,7R)-3-(2-fluoroethyl)-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 155871497
(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
[(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
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 97441571
(1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 133142269
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110645973
[(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
[2-(1-aminoethyl)morpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 81484968

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(C)C)S4(=O)=O)O3)cs1.
What is the InChIKey of [(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?
The InChIKey is PDNMUJBLNAFGRV-INWMFGNUSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-10(2)5-19-9-16-8-18(15(20)13-7-24-11(3)17-13)6-12(23-16)4-14(16)25(19,21)22/h7,10,12,14H,4-6,8-9H2,1-3H3/t12-,14+,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 385.51 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131687620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).