4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane

C25H31N3OS — CID 143433800

IUPAC4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane
SMILESCC.CCCCN(CCc1ccc(C#N)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C23H25N3OS.C2H6/c1-3-4-14-26(15-13-18-5-7-19(16-24)8-6-18)23-25-22(17-28-23)20-9-11-21(27-2)12-10-20;1-2/h5-12,17H,3-4,13-15H2,1-2H3;1-2H3
InChIKeyLKPRGCMOMJGVQL-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.57
Rot. Bonds9

About 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane

4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane (PubChem CID 143433800) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane
PubChem CID143433800
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane
SMILESCC.CCCCN(CCc1ccc(C#N)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C23H25N3OS.C2H6/c1-3-4-14-26(15-13-18-5-7-19(16-24)8-6-18)23-25-22(17-28-23)20-9-11-21(27-2)12-10-20;1-2/h5-12,17H,3-4,13-15H2,1-2H3;1-2H3
InChIKeyLKPRGCMOMJGVQL-UHFFFAOYSA-N
XLogP6.57
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8718906
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile
CID 63152237
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
CID 2833718
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid
CID 143127376
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 95464853
4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
CID 123941992
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626
4-[2-(3-aminopentan-3-yl)-1,3-thiazol-4-yl]benzonitrile
CID 61336305

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane?
The IUPAC name of 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane (CID 143433800) is 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane.
What is the SMILES notation for 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane?
The canonical SMILES for 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane is CC.CCCCN(CCc1ccc(C#N)cc1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane?
The InChIKey is LKPRGCMOMJGVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS.C2H6/c1-3-4-14-26(15-13-18-5-7-19(16-24)8-6-18)23-25-22(17-28-23)20-9-11-21(27-2)12-10-20;1-2/h5-12,17H,3-4,13-15H2,1-2H3;1-2H3.
What are the key properties of 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane?
4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane has a molecular weight of 421.61 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane is sourced from PubChem (CID 143433800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).