2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile

C22H21N3S — CID 90322282

IUPAC2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
SMILESCc1cc(N)c(C#N)cc1Cc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIInChI=1S/C22H21N3S/c1-14-8-20(24)19(12-23)10-18(14)11-22-25-21(13-26-22)17-7-6-15-4-2-3-5-16(15)9-17/h6-10,13H,2-5,11,24H2,1H3
InChIKeyYKACUMHBGMKDIV-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.04
Rot. Bonds3

About 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile

2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile (PubChem CID 90322282) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
PubChem CID90322282
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
SMILESCc1cc(N)c(C#N)cc1Cc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIInChI=1S/C22H21N3S/c1-14-8-20(24)19(12-23)10-18(14)11-22-25-21(13-26-22)17-7-6-15-4-2-3-5-16(15)9-17/h6-10,13H,2-5,11,24H2,1H3
InChIKeyYKACUMHBGMKDIV-UHFFFAOYSA-N
XLogP5.04
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
The IUPAC name of 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile (CID 90322282) is 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile is Cc1cc(N)c(C#N)cc1Cc1nc(-c2ccc3c(c2)CCCC3)cs1.
What is the InChIKey of 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
The InChIKey is YKACUMHBGMKDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-14-8-20(24)19(12-23)10-18(14)11-22-25-21(13-26-22)17-7-6-15-4-2-3-5-16(15)9-17/h6-10,13H,2-5,11,24H2,1H3.
What are the key properties of 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile has a molecular weight of 359.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90322282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).