carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

C19H20N4O3S — CID 159483242

IUPACcarbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCCc1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1.O=C=O
InChIInChI=1S/C18H20N4OS.CO2/c1-2-11-7-14(17-19-5-6-24-17)16-15(8-11)21-18(23-16)22-9-12-3-4-13(10-22)20-12;2-1-3/h5-8,12-13,20H,2-4,9-10H2,1H3;
InChIKeyLXGMWVIRCKCMNK-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.87
Rot. Bonds3

About carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 159483242) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Namecarbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID159483242
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namecarbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCCc1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1.O=C=O
InChIInChI=1S/C18H20N4OS.CO2/c1-2-11-7-14(17-19-5-6-24-17)16-15(8-11)21-18(23-16)22-9-12-3-4-13(10-22)20-12;2-1-3/h5-8,12-13,20H,2-4,9-10H2,1H3;
InChIKeyLXGMWVIRCKCMNK-UHFFFAOYSA-N
XLogP2.87
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-methyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 146937239
2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide
CID 142396707
1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol
CID 149429693
1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
CID 142396495
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol
CID 142395944
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-5-[2,2,2-trifluoro-1-(2-methoxyethoxy)ethyl]-1,3-benzoxazole
CID 142396113
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
CID 142396616
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole
CID 142396382
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
tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395746

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 159483242) is carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is CCc1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1.O=C=O.
What is the InChIKey of carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is LXGMWVIRCKCMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.CO2/c1-2-11-7-14(17-19-5-6-24-17)16-15(8-11)21-18(23-16)22-9-12-3-4-13(10-22)20-12;2-1-3/h5-8,12-13,20H,2-4,9-10H2,1H3;.
What are the key properties of carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 384.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 159483242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).