5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile

C9H13N3OS — CID 106380676

IUPAC5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESN#CCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3OS/c10-4-2-1-3-5-11-6-8-7-14-9(13)12-8/h7,11H,1-3,5-6H2,(H,12,13)
InChIKeyGSYBQRMSYIDEJB-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.22
Rot. Bonds6

About 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile

5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (PubChem CID 106380676) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
PubChem CID106380676
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESN#CCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3OS/c10-4-2-1-3-5-11-6-8-7-14-9(13)12-8/h7,11H,1-3,5-6H2,(H,12,13)
InChIKeyGSYBQRMSYIDEJB-UHFFFAOYSA-N
XLogP1.22
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106379618
4-[(cyclobutylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379619
4-[(cyclopentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379730
4-[(hexylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379752
4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379755
4-[(octylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379775
4-[(decylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379907
4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379937
4-[(piperidin-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379940
4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379976
4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380015
4-[(cyclohexylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380139

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The IUPAC name of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (CID 106380676) is 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.
What is the SMILES notation for 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The canonical SMILES for 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is N#CCCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The InChIKey is GSYBQRMSYIDEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c10-4-2-1-3-5-11-6-8-7-14-9(13)12-8/h7,11H,1-3,5-6H2,(H,12,13).
What are the key properties of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile has a molecular weight of 211.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is sourced from PubChem (CID 106380676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).