4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile

C11H11N3OS — CID 170475542

IUPAC4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile
SMILESN#CCC#Cc1csc(N2CCOCC2)n1
InChIInChI=1S/C11H11N3OS/c12-4-2-1-3-10-9-16-11(13-10)14-5-7-15-8-6-14/h9H,2,5-8H2
InChIKeyDBVLHSAFKDHOKD-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.24
Rot. Bonds1

About 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile

4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile (PubChem CID 170475542) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile
PubChem CID170475542
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile
SMILESN#CCC#Cc1csc(N2CCOCC2)n1
InChIInChI=1S/C11H11N3OS/c12-4-2-1-3-10-9-16-11(13-10)14-5-7-15-8-6-14/h9H,2,5-8H2
InChIKeyDBVLHSAFKDHOKD-UHFFFAOYSA-N
XLogP1.24
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile?
The IUPAC name of 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile (CID 170475542) is 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile?
The canonical SMILES for 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile is N#CCC#Cc1csc(N2CCOCC2)n1.
What is the InChIKey of 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile?
The InChIKey is DBVLHSAFKDHOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-4-2-1-3-10-9-16-11(13-10)14-5-7-15-8-6-14/h9H,2,5-8H2.
What are the key properties of 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile?
4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile has a molecular weight of 233.30 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-ynenitrile is sourced from PubChem (CID 170475542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).