(1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C25H26N4OS — CID 124536279

IUPAC(1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3sc4nc5ccccc5nc4c3c2)C1
InChIInChI=1S/C25H26N4OS/c1-24(2)11-16-12-25(3,13-24)14-29(16)23(30)26-15-8-9-20-17(10-15)21-22(31-20)28-19-7-5-4-6-18(19)27-21/h4-10,16H,11-14H2,1-3H3,(H,26,30)/t16-,25+/m0/s1
InChIKeyBIJVQMNIOAUIKR-IVCQMTBJSA-N
MW430.58 g/mol
LogP6.43
Rot. Bonds1

About (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 124536279) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID124536279
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name(1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3sc4nc5ccccc5nc4c3c2)C1
InChIInChI=1S/C25H26N4OS/c1-24(2)11-16-12-25(3,13-24)14-29(16)23(30)26-15-8-9-20-17(10-15)21-22(31-20)28-19-7-5-4-6-18(19)27-21/h4-10,16H,11-14H2,1-3H3,(H,26,30)/t16-,25+/m0/s1
InChIKeyBIJVQMNIOAUIKR-IVCQMTBJSA-N
XLogP6.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 124536279) is (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3sc4nc5ccccc5nc4c3c2)C1.
What is the InChIKey of (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is BIJVQMNIOAUIKR-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-24(2)11-16-12-25(3,13-24)14-29(16)23(30)26-15-8-9-20-17(10-15)21-22(31-20)28-19-7-5-4-6-18(19)27-21/h4-10,16H,11-14H2,1-3H3,(H,26,30)/t16-,25+/m0/s1.
What are the key properties of (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 6.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 124536279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).