4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile

C16H26N4S — CID 82439578

IUPAC4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
SMILESCCN1CCN(CCc2nc(C(C)(C)C)c(C#N)s2)CC1
InChIInChI=1S/C16H26N4S/c1-5-19-8-10-20(11-9-19)7-6-14-18-15(16(2,3)4)13(12-17)21-14/h5-11H2,1-4H3
InChIKeyVBOMLCBJXXXPLL-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.49
Rot. Bonds4

About 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile

4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82439578) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
PubChem CID82439578
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
SMILESCCN1CCN(CCc2nc(C(C)(C)C)c(C#N)s2)CC1
InChIInChI=1S/C16H26N4S/c1-5-19-8-10-20(11-9-19)7-6-14-18-15(16(2,3)4)13(12-17)21-14/h5-11H2,1-4H3
InChIKeyVBOMLCBJXXXPLL-UHFFFAOYSA-N
XLogP2.49
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carbonitrile
CID 82427633
[4-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanol
CID 82439572
2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile
CID 82427753
4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile
CID 82438900
2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435508
4-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437863
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
CID 82438970
[4-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanol
CID 82430799
1-[4-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82439577
4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437848
1-[4-tert-butyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82439543
4-tert-butyl-2-(dimethylamino)-1,3-thiazole-5-carbonitrile
CID 13144618

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile (CID 82439578) is 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile is CCN1CCN(CCc2nc(C(C)(C)C)c(C#N)s2)CC1.
What is the InChIKey of 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is VBOMLCBJXXXPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-5-19-8-10-20(11-9-19)7-6-14-18-15(16(2,3)4)13(12-17)21-14/h5-11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 306.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82439578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).