4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine

C17H23N3S — CID 116791216

IUPAC4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
SMILESCc1cc(/C=C/c2csc(N)n2)c(C)n1C1CCCCC1
InChIInChI=1S/C17H23N3S/c1-12-10-14(8-9-15-11-21-17(18)19-15)13(2)20(12)16-6-4-3-5-7-16/h8-11,16H,3-7H2,1-2H3,(H2,18,19)/b9-8+
InChIKeyHEWVAIZSAQQKKY-CMDGGOBGSA-N
MW301.46 g/mol
LogP4.82
Rot. Bonds3

About 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine

4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine (PubChem CID 116791216) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
PubChem CID116791216
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
SMILESCc1cc(/C=C/c2csc(N)n2)c(C)n1C1CCCCC1
InChIInChI=1S/C17H23N3S/c1-12-10-14(8-9-15-11-21-17(18)19-15)13(2)20(12)16-6-4-3-5-7-16/h8-11,16H,3-7H2,1-2H3,(H2,18,19)/b9-8+
InChIKeyHEWVAIZSAQQKKY-CMDGGOBGSA-N
XLogP4.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine (CID 116791216) is 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine is Cc1cc(/C=C/c2csc(N)n2)c(C)n1C1CCCCC1.
What is the InChIKey of 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
The InChIKey is HEWVAIZSAQQKKY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12-10-14(8-9-15-11-21-17(18)19-15)13(2)20(12)16-6-4-3-5-7-16/h8-11,16H,3-7H2,1-2H3,(H2,18,19)/b9-8+.
What are the key properties of 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine has a molecular weight of 301.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 116791216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).