3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile

C11H17N3S — CID 62645708

IUPAC3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile
SMILESCCc1ncc(CNC(CC)CC#N)s1
InChIInChI=1S/C11H17N3S/c1-3-9(5-6-12)13-7-10-8-14-11(4-2)15-10/h8-9,13H,3-5,7H2,1-2H3
InChIKeyNILGVPONMVCENE-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.49
Rot. Bonds6

About 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile

3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile (PubChem CID 62645708) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile
PubChem CID62645708
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile
SMILESCCc1ncc(CNC(CC)CC#N)s1
InChIInChI=1S/C11H17N3S/c1-3-9(5-6-12)13-7-10-8-14-11(4-2)15-10/h8-9,13H,3-5,7H2,1-2H3
InChIKeyNILGVPONMVCENE-UHFFFAOYSA-N
XLogP2.49
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile (CID 62645708) is 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile is CCc1ncc(CNC(CC)CC#N)s1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile?
The InChIKey is NILGVPONMVCENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-3-9(5-6-12)13-7-10-8-14-11(4-2)15-10/h8-9,13H,3-5,7H2,1-2H3.
What are the key properties of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile?
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile has a molecular weight of 223.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile is sourced from PubChem (CID 62645708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).