4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile

C12H18N4OS — CID 79680633

IUPAC4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile
SMILESCCCNCc1csc(N2CCOC(C#N)C2)n1
InChIInChI=1S/C12H18N4OS/c1-2-3-14-7-10-9-18-12(15-10)16-4-5-17-11(6-13)8-16/h9,11,14H,2-5,7-8H2,1H3
InChIKeyPHBKXLFNUATHSJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.37
Rot. Bonds5

About 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile

4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile (PubChem CID 79680633) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile
PubChem CID79680633
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile
SMILESCCCNCc1csc(N2CCOC(C#N)C2)n1
InChIInChI=1S/C12H18N4OS/c1-2-3-14-7-10-9-18-12(15-10)16-4-5-17-11(6-13)8-16/h9,11,14H,2-5,7-8H2,1H3
InChIKeyPHBKXLFNUATHSJ-UHFFFAOYSA-N
XLogP1.37
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile?
The IUPAC name of 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile (CID 79680633) is 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile is CCCNCc1csc(N2CCOC(C#N)C2)n1.
What is the InChIKey of 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile?
The InChIKey is PHBKXLFNUATHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-2-3-14-7-10-9-18-12(15-10)16-4-5-17-11(6-13)8-16/h9,11,14H,2-5,7-8H2,1H3.
What are the key properties of 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile?
4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile has a molecular weight of 266.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile is sourced from PubChem (CID 79680633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).