3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile

C11H18N4OS — CID 114268224

IUPAC3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile
SMILESCOC(C)c1nsc(N(CCC#N)C(C)C)n1
InChIInChI=1S/C11H18N4OS/c1-8(2)15(7-5-6-12)11-13-10(14-17-11)9(3)16-4/h8-9H,5,7H2,1-4H3
InChIKeyWUXJDEUHLNAPJD-UHFFFAOYSA-N
MW254.36 g/mol
LogP2.37
Rot. Bonds6

About 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile

3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile (PubChem CID 114268224) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile
PubChem CID114268224
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile
SMILESCOC(C)c1nsc(N(CCC#N)C(C)C)n1
InChIInChI=1S/C11H18N4OS/c1-8(2)15(7-5-6-12)11-13-10(14-17-11)9(3)16-4/h8-9H,5,7H2,1-4H3
InChIKeyWUXJDEUHLNAPJD-UHFFFAOYSA-N
XLogP2.37
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile (CID 114268224) is 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile is COC(C)c1nsc(N(CCC#N)C(C)C)n1.
What is the InChIKey of 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile?
The InChIKey is WUXJDEUHLNAPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8(2)15(7-5-6-12)11-13-10(14-17-11)9(3)16-4/h8-9H,5,7H2,1-4H3.
What are the key properties of 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile?
3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile has a molecular weight of 254.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 114268224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).