3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile

C13H14N4OS — CID 107855816

IUPAC3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCOc1cccc(CCNc2snc(N)c2C#N)c1
InChIInChI=1S/C13H14N4OS/c1-18-10-4-2-3-9(7-10)5-6-16-13-11(8-14)12(15)17-19-13/h2-4,7,16H,5-6H2,1H3,(H2,15,17)
InChIKeyHKBKZHJMTOTOPI-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.26
Rot. Bonds5

About 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile

3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 107855816) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile
PubChem CID107855816
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCOc1cccc(CCNc2snc(N)c2C#N)c1
InChIInChI=1S/C13H14N4OS/c1-18-10-4-2-3-9(7-10)5-6-16-13-11(8-14)12(15)17-19-13/h2-4,7,16H,5-6H2,1H3,(H2,15,17)
InChIKeyHKBKZHJMTOTOPI-UHFFFAOYSA-N
XLogP2.26
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-[2-[(3-methoxyphenyl)methoxy]ethylamino]-1,2-thiazole-4-carbonitrile
CID 133390237
5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
CID 107845117
3-amino-5-[(3-methoxyphenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103431171
2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107844845
3-amino-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile
CID 103383493
6-chloro-2-N-[2-(3-methoxyphenyl)ethyl]pyridine-2,3-diamine
CID 107845206
3-N-[2-(3-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 107844867
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271
4-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 107855538
5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 103724162
5-methoxy-N-[2-(3-methoxyphenyl)ethyl]pyridin-2-amine
CID 104861065
3-amino-5-[2-(2-methylpropoxy)ethylamino]-1,2-thiazole-4-carbonitrile
CID 103384556

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile (CID 107855816) is 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile is COc1cccc(CCNc2snc(N)c2C#N)c1.
What is the InChIKey of 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is HKBKZHJMTOTOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-18-10-4-2-3-9(7-10)5-6-16-13-11(8-14)12(15)17-19-13/h2-4,7,16H,5-6H2,1H3,(H2,15,17).
What are the key properties of 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile?
3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 107855816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).