3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile

C25H25N5OS — CID 172750449

IUPAC3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(N3CCC4(CCC(=O)N4)CC3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C25H25N5OS/c1-16-12-20(13-17(2)27-16)23-22(19-5-3-4-18(14-19)15-26)28-24(32-23)30-10-8-25(9-11-30)7-6-21(31)29-25/h3-5,12-14H,6-11H2,1-2H3,(H,29,31)
InChIKeyKHLDCVUMGZXBFI-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.61
Rot. Bonds3

About 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile

3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 172750449) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID172750449
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(N3CCC4(CCC(=O)N4)CC3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C25H25N5OS/c1-16-12-20(13-17(2)27-16)23-22(19-5-3-4-18(14-19)15-26)28-24(32-23)30-10-8-25(9-11-30)7-6-21(31)29-25/h3-5,12-14H,6-11H2,1-2H3,(H,29,31)
InChIKeyKHLDCVUMGZXBFI-UHFFFAOYSA-N
XLogP4.61
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile (CID 172750449) is 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile is Cc1cc(-c2sc(N3CCC4(CCC(=O)N4)CC3)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is KHLDCVUMGZXBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-16-12-20(13-17(2)27-16)23-22(19-5-3-4-18(14-19)15-26)28-24(32-23)30-10-8-25(9-11-30)7-6-21(31)29-25/h3-5,12-14H,6-11H2,1-2H3,(H,29,31).
What are the key properties of 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile?
3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 443.58 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethyl-4-pyridinyl)-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 172750449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).