1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile

C22H21N5OS — CID 126666714

IUPAC1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile
SMILESC[C@@H]1CC(n2c(Cc3cscn3)nc3cnc4ccc(C#N)cc4c32)C[C@H](C)O1
InChIInChI=1S/C22H21N5OS/c1-13-5-17(6-14(2)28-13)27-21(8-16-11-29-12-25-16)26-20-10-24-19-4-3-15(9-23)7-18(19)22(20)27/h3-4,7,10-14,17H,5-6,8H2,1-2H3/t13-,14+,17?
InChIKeyNEIFJLWIFBNAIW-VMZNBEPHSA-N
MW403.51 g/mol
LogP4.63
Rot. Bonds3

About 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile

1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 126666714) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID126666714
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile
SMILESC[C@@H]1CC(n2c(Cc3cscn3)nc3cnc4ccc(C#N)cc4c32)C[C@H](C)O1
InChIInChI=1S/C22H21N5OS/c1-13-5-17(6-14(2)28-13)27-21(8-16-11-29-12-25-16)26-20-10-24-19-4-3-15(9-23)7-18(19)22(20)27/h3-4,7,10-14,17H,5-6,8H2,1-2H3/t13-,14+,17?
InChIKeyNEIFJLWIFBNAIW-VMZNBEPHSA-N
XLogP4.63
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile (CID 126666714) is 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile is C[C@@H]1CC(n2c(Cc3cscn3)nc3cnc4ccc(C#N)cc4c32)C[C@H](C)O1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is NEIFJLWIFBNAIW-VMZNBEPHSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-5-17(6-14(2)28-13)27-21(8-16-11-29-12-25-16)26-20-10-24-19-4-3-15(9-23)7-18(19)22(20)27/h3-4,7,10-14,17H,5-6,8H2,1-2H3/t13-,14+,17?.
What are the key properties of 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile?
1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 403.51 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(1,3-thiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 126666714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).