N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

C28H25N7O4S — CID 167139709

IUPACN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESO=C(NCCN1CC2CCC1CC2)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccc4oc(=O)[nH]c4c3)sc12
InChIInChI=1S/C28H25N7O4S/c36-25(29-7-8-34-12-14-1-4-17(34)5-2-14)16-10-19-23(30-11-16)24-22(26(37)31-19)27-35(33-24)13-21(40-27)15-3-6-20-18(9-15)32-28(38)39-20/h3,6,9-11,13-14,17H,1-2,4-5,7-8,12H2,(H,29,36)(H,31,37)(H,32,38)
InChIKeyICHWTUMXBMJVRJ-UHFFFAOYSA-N
MW555.62 g/mol
LogP3.49
Rot. Bonds5

About N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (PubChem CID 167139709) has the molecular formula C28H25N7O4S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
PubChem CID167139709
Molecular FormulaC28H25N7O4S
Molecular Weight555.62 g/mol
Exact Mass555.17
IUPAC NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESO=C(NCCN1CC2CCC1CC2)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccc4oc(=O)[nH]c4c3)sc12
InChIInChI=1S/C28H25N7O4S/c36-25(29-7-8-34-12-14-1-4-17(34)5-2-14)16-10-19-23(30-11-16)24-22(26(37)31-19)27-35(33-24)13-21(40-27)15-3-6-20-18(9-15)32-28(38)39-20/h3,6,9-11,13-14,17H,1-2,4-5,7-8,12H2,(H,29,36)(H,31,37)(H,32,38)
InChIKeyICHWTUMXBMJVRJ-UHFFFAOYSA-N
XLogP3.49
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The IUPAC name of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (CID 167139709) is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is O=C(NCCN1CC2CCC1CC2)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccc4oc(=O)[nH]c4c3)sc12.
What is the InChIKey of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The InChIKey is ICHWTUMXBMJVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4S/c36-25(29-7-8-34-12-14-1-4-17(34)5-2-14)16-10-19-23(30-11-16)24-22(26(37)31-19)27-35(33-24)13-21(40-27)15-3-6-20-18(9-15)32-28(38)39-20/h3,6,9-11,13-14,17H,1-2,4-5,7-8,12H2,(H,29,36)(H,31,37)(H,32,38).
What are the key properties of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-9-oxo-13-(2-oxo-3H-1,3-benzoxazol-5-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is sourced from PubChem (CID 167139709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).