(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C19H23N3O3S — CID 155912474

IUPAC(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)CCCc1nc3ccccc3s1)C2
InChIInChI=1S/C19H23N3O3S/c1-21-14-10-22(9-13(19(21)24)11-25-12-14)18(23)8-4-7-17-20-15-5-2-3-6-16(15)26-17/h2-3,5-6,13-14H,4,7-12H2,1H3/t13-,14+/m1/s1
InChIKeyPLVNFBAVUACYPI-KGLIPLIRSA-N
MW373.48 g/mol
LogP1.93
Rot. Bonds4

About (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155912474) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155912474
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)CCCc1nc3ccccc3s1)C2
InChIInChI=1S/C19H23N3O3S/c1-21-14-10-22(9-13(19(21)24)11-25-12-14)18(23)8-4-7-17-20-15-5-2-3-6-16(15)26-17/h2-3,5-6,13-14H,4,7-12H2,1H3/t13-,14+/m1/s1
InChIKeyPLVNFBAVUACYPI-KGLIPLIRSA-N
XLogP1.93
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155912474) is (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)CCCc1nc3ccccc3s1)C2.
What is the InChIKey of (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is PLVNFBAVUACYPI-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-21-14-10-22(9-13(19(21)24)11-25-12-14)18(23)8-4-7-17-20-15-5-2-3-6-16(15)26-17/h2-3,5-6,13-14H,4,7-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 373.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155912474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).