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

C21H21N5O5S — CID 146191704

IUPAC3-[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
SMILESO=C(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)N1CCOCC1
InChIInChI=1S/C21H21N5O5S/c27-19(24-4-6-30-7-5-24)14-1-2-15(18-22-3-8-32-18)17-16(14)23-20(31-17)25-10-12-9-13(11-25)26(12)21(28)29/h1-3,8,12-13H,4-7,9-11H2,(H,28,29)
InChIKeyAJQHLMXTTLNEMU-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.36
Rot. Bonds3

About 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

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 (PubChem CID 146191704) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146191704
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name3-[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
SMILESO=C(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)N1CCOCC1
InChIInChI=1S/C21H21N5O5S/c27-19(24-4-6-30-7-5-24)14-1-2-15(18-22-3-8-32-18)17-16(14)23-20(31-17)25-10-12-9-13(11-25)26(12)21(28)29/h1-3,8,12-13H,4-7,9-11H2,(H,28,29)
InChIKeyAJQHLMXTTLNEMU-UHFFFAOYSA-N
XLogP2.36
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191916
3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146192108
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
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
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
3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191672
tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396625
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-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191871
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
CID 142395980
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is AJQHLMXTTLNEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c27-19(24-4-6-30-7-5-24)14-1-2-15(18-22-3-8-32-18)17-16(14)23-20(31-17)25-10-12-9-13(11-25)26(12)21(28)29/h1-3,8,12-13H,4-7,9-11H2,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 455.50 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146191704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).