2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile

C33H43N3OS — CID 175061444

IUPAC2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile
SMILESCCCCCCCCC(CC)c1cccc(-c2cccc(-c3nc4c(s3)CNCC4)c2C#N)c1OCCC
InChIInChI=1S/C33H43N3OS/c1-4-7-8-9-10-11-14-24(6-3)25-15-12-17-27(32(25)37-21-5-2)26-16-13-18-28(29(26)22-34)33-36-30-19-20-35-23-31(30)38-33/h12-13,15-18,24,35H,4-11,14,19-21,23H2,1-3H3
InChIKeyIIJGINNVFKQGPB-UHFFFAOYSA-N
MW529.79 g/mol
LogP9.03
Rot. Bonds14

About 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile

2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile (PubChem CID 175061444) has the molecular formula C33H43N3OS and a molecular weight of 529.79 g/mol. Its IUPAC name is 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile
PubChem CID175061444
Molecular FormulaC33H43N3OS
Molecular Weight529.79 g/mol
Exact Mass529.31
IUPAC Name2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile
SMILESCCCCCCCCC(CC)c1cccc(-c2cccc(-c3nc4c(s3)CNCC4)c2C#N)c1OCCC
InChIInChI=1S/C33H43N3OS/c1-4-7-8-9-10-11-14-24(6-3)25-15-12-17-27(32(25)37-21-5-2)26-16-13-18-28(29(26)22-34)33-36-30-19-20-35-23-31(30)38-33/h12-13,15-18,24,35H,4-11,14,19-21,23H2,1-3H3
InChIKeyIIJGINNVFKQGPB-UHFFFAOYSA-N
XLogP9.03
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 132085779
CID 132085779
CID 132085800
CID 132085800
CID 132085844
CID 132085844
CID 132085773
CID 132085773
CID 164633803
CID 164633803
CID 141437217
CID 141437217
CID 155670305
CID 155670305
CID 155670327
CID 155670327
CID 155670404
CID 155670404
CID 175063980
CID 175063980

Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile?
The IUPAC name of 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile (CID 175061444) is 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile?
The canonical SMILES for 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile is CCCCCCCCC(CC)c1cccc(-c2cccc(-c3nc4c(s3)CNCC4)c2C#N)c1OCCC.
What is the InChIKey of 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile?
The InChIKey is IIJGINNVFKQGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3OS/c1-4-7-8-9-10-11-14-24(6-3)25-15-12-17-27(32(25)37-21-5-2)26-16-13-18-28(29(26)22-34)33-36-30-19-20-35-23-31(30)38-33/h12-13,15-18,24,35H,4-11,14,19-21,23H2,1-3H3.
What are the key properties of 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile?
2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile has a molecular weight of 529.79 g/mol, XLogP of 9.03, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 175061444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).