3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile

C9H13N3OS — CID 106381022

IUPAC3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3OS/c1-2-7(3-4-10)11-5-8-6-14-9(13)12-8/h6-7,11H,2-3,5H2,1H3,(H,12,13)
InChIKeyAEKDEKOXGPTUII-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.22
Rot. Bonds5

About 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile

3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (PubChem CID 106381022) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
PubChem CID106381022
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3OS/c1-2-7(3-4-10)11-5-8-6-14-9(13)12-8/h6-7,11H,2-3,5H2,1H3,(H,12,13)
InChIKeyAEKDEKOXGPTUII-UHFFFAOYSA-N
XLogP1.22
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(ethylamino)ethyl]-3H-1,3-thiazol-2-one
CID 81463187
4-[1-(propylamino)ethyl]-3H-1,3-thiazol-2-one
CID 81463188
4-(ethylaminomethyl)-3H-1,3-thiazol-2-one
CID 81463363
4-(propylaminomethyl)-3H-1,3-thiazol-2-one
CID 81463456
4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 81463457
4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113137
4-[(2-methylpropylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113162
4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106379618
4-[(pentan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379648
4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379937
4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380015
4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380161

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (CID 106381022) is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is CCC(CC#N)NCc1csc(=O)[nH]1.
What is the InChIKey of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The InChIKey is AEKDEKOXGPTUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-2-7(3-4-10)11-5-8-6-14-9(13)12-8/h6-7,11H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile has a molecular weight of 211.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is sourced from PubChem (CID 106381022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).