(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H21N3O2S — CID 135097469

IUPAC(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccccc1-c1ncc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)s1
InChIInChI=1S/C18H21N3O2S/c1-12-4-2-3-5-16(12)18-19-6-15(24-18)9-21-7-13-10-23-11-14(8-21)20-17(13)22/h2-6,13-14H,7-11H2,1H3,(H,20,22)/t13-,14+/m1/s1
InChIKeyIYKNEPWQOJMFKW-KGLIPLIRSA-N
MW343.45 g/mol
LogP2.07
Rot. Bonds3

About (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135097469) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135097469
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccccc1-c1ncc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)s1
InChIInChI=1S/C18H21N3O2S/c1-12-4-2-3-5-16(12)18-19-6-15(24-18)9-21-7-13-10-23-11-14(8-21)20-17(13)22/h2-6,13-14H,7-11H2,1H3,(H,20,22)/t13-,14+/m1/s1
InChIKeyIYKNEPWQOJMFKW-KGLIPLIRSA-N
XLogP2.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135097469) is (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1ccccc1-c1ncc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)s1.
What is the InChIKey of (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is IYKNEPWQOJMFKW-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-4-2-3-5-16(12)18-19-6-15(24-18)9-21-7-13-10-23-11-14(8-21)20-17(13)22/h2-6,13-14H,7-11H2,1H3,(H,20,22)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 343.45 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135097469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).