3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C22H23N5O5S — CID 146191724

IUPAC3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1)N1CCOCC1
InChIInChI=1S/C22H23N5O5S/c28-20(25-4-6-31-7-5-25)13-9-16(19-23-3-8-33-19)18-17(10-13)24-21(32-18)26-11-14-1-2-15(12-26)27(14)22(29)30/h3,8-10,14-15H,1-2,4-7,11-12H2,(H,29,30)
InChIKeyKBVWBNIHQAESMR-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.75
Rot. Bonds3

About 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146191724) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146191724
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1)N1CCOCC1
InChIInChI=1S/C22H23N5O5S/c28-20(25-4-6-31-7-5-25)13-9-16(19-23-3-8-33-19)18-17(10-13)24-21(32-18)26-11-14-1-2-15(12-26)27(14)22(29)30/h3,8-10,14-15H,1-2,4-7,11-12H2,(H,29,30)
InChIKeyKBVWBNIHQAESMR-UHFFFAOYSA-N
XLogP2.75
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

3-[4-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191704
3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146192106
3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191972
3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191706
tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395827
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142396555
3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191649
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396357
tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396440
3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191712
3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146192433
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfonyloxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395884

Frequently Asked Questions

What is the IUPAC name of 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146191724) is 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1)N1CCOCC1.
What is the InChIKey of 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is KBVWBNIHQAESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c28-20(25-4-6-31-7-5-25)13-9-16(19-23-3-8-33-19)18-17(10-13)24-21(32-18)26-11-14-1-2-15(12-26)27(14)22(29)30/h3,8-10,14-15H,1-2,4-7,11-12H2,(H,29,30).
What are the key properties of 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146191724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).