(1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C22H25N3O2S — CID 154820978

IUPAC(1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3nc4c(s3)CCCC4)CC[C@]23O[C@@H](c2ccccc2)CN13
InChIInChI=1S/C22H25N3O2S/c26-21-12-19-22(25(21)13-17(27-22)15-6-2-1-3-7-15)10-11-24(19)14-20-23-16-8-4-5-9-18(16)28-20/h1-3,6-7,17,19H,4-5,8-14H2/t17-,19-,22+/m1/s1
InChIKeyBWDSYWNNQHPCLJ-JUXOCIIHSA-N
MW395.53 g/mol
LogP3.30
Rot. Bonds3

About (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154820978) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154820978
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3nc4c(s3)CCCC4)CC[C@]23O[C@@H](c2ccccc2)CN13
InChIInChI=1S/C22H25N3O2S/c26-21-12-19-22(25(21)13-17(27-22)15-6-2-1-3-7-15)10-11-24(19)14-20-23-16-8-4-5-9-18(16)28-20/h1-3,6-7,17,19H,4-5,8-14H2/t17-,19-,22+/m1/s1
InChIKeyBWDSYWNNQHPCLJ-JUXOCIIHSA-N
XLogP3.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492015
(1S,3S,8R)-9-[(4-chloro-2-fluorophenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822583
(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509816
(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816819
(1S,3S,8R)-9-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821930
(1S,3S,8R)-9-(5-hydroxypyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500999
(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816289
(1S,3S,8R)-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821088
(1S,3R,8R)-3-phenyl-9-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502117
(1S,3S,8R)-9-(1-methylimidazole-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492728
(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155503820
(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509250

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154820978) is (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3nc4c(s3)CCCC4)CC[C@]23O[C@@H](c2ccccc2)CN13.
What is the InChIKey of (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is BWDSYWNNQHPCLJ-JUXOCIIHSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21-12-19-22(25(21)13-17(27-22)15-6-2-1-3-7-15)10-11-24(19)14-20-23-16-8-4-5-9-18(16)28-20/h1-3,6-7,17,19H,4-5,8-14H2/t17-,19-,22+/m1/s1.
What are the key properties of (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 395.53 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154820978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).