(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C16H23N3O2S — CID 154823744

IUPAC(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ncsc1CN1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C16H23N3O2S/c1-10(2)12-8-21-16-4-5-18(7-13-11(3)17-9-22-13)14(16)6-15(20)19(12)16/h9-10,12,14H,4-8H2,1-3H3/t12-,14+,16-/m0/s1
InChIKeyLDELNUDOUCKQPH-BJJXKVORSA-N
MW321.45 g/mol
LogP2.01
Rot. Bonds3

About (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154823744) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154823744
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ncsc1CN1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C16H23N3O2S/c1-10(2)12-8-21-16-4-5-18(7-13-11(3)17-9-22-13)14(16)6-15(20)19(12)16/h9-10,12,14H,4-8H2,1-3H3/t12-,14+,16-/m0/s1
InChIKeyLDELNUDOUCKQPH-BJJXKVORSA-N
XLogP2.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154823744) is (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ncsc1CN1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is LDELNUDOUCKQPH-BJJXKVORSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-10(2)12-8-21-16-4-5-18(7-13-11(3)17-9-22-13)14(16)6-15(20)19(12)16/h9-10,12,14H,4-8H2,1-3H3/t12-,14+,16-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 321.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154823744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).