2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile

C12H19N3OS — CID 82441464

IUPAC2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCCN(CC)Cc1nc(COC)c(CC#N)s1
InChIInChI=1S/C12H19N3OS/c1-4-15(5-2)8-12-14-10(9-16-3)11(17-12)6-7-13/h4-6,8-9H2,1-3H3
InChIKeyUBUGJLQLBQQDOD-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.20
Rot. Bonds7

About 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile

2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82441464) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82441464
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCCN(CC)Cc1nc(COC)c(CC#N)s1
InChIInChI=1S/C12H19N3OS/c1-4-15(5-2)8-12-14-10(9-16-3)11(17-12)6-7-13/h4-6,8-9H2,1-3H3
InChIKeyUBUGJLQLBQQDOD-UHFFFAOYSA-N
XLogP2.20
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 82441470
2-[2-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82440119
N-[[5-(bromomethyl)-4-ethyl-1,3-thiazol-2-yl]methyl]-N-ethylethanamine
CID 82430445
2-[2-(2-ethoxyphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441153
2-[4-(methoxymethyl)-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441136
2-[2-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82427622
2-[4-(methoxymethyl)-2-(4-propoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441236
2-[2-(2,5-dimethoxyphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441375
1-[2-(ethoxymethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114365994
N-ethyl-N-[[4-methyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 82193737
5-(bromomethyl)-4-ethyl-2-(methoxymethyl)-1,3-thiazole
CID 82430363
N-[[2-[(dimethylamino)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82441422

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile (CID 82441464) is 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile is CCN(CC)Cc1nc(COC)c(CC#N)s1.
What is the InChIKey of 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is UBUGJLQLBQQDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-15(5-2)8-12-14-10(9-16-3)11(17-12)6-7-13/h4-6,8-9H2,1-3H3.
What are the key properties of 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile?
2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 253.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82441464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).