3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile

C15H13N3O2S — CID 146570760

IUPAC3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnc(N3CCOCC3)s2)c1
InChIInChI=1S/C15H13N3O2S/c16-9-11-2-1-3-12(8-11)14(19)13-10-17-15(21-13)18-4-6-20-7-5-18/h1-3,8,10H,4-7H2
InChIKeyGXQBVDTVIVQYGA-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.08
Rot. Bonds3

About 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile

3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile (PubChem CID 146570760) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile
PubChem CID146570760
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnc(N3CCOCC3)s2)c1
InChIInChI=1S/C15H13N3O2S/c16-9-11-2-1-3-12(8-11)14(19)13-10-17-15(21-13)18-4-6-20-7-5-18/h1-3,8,10H,4-7H2
InChIKeyGXQBVDTVIVQYGA-UHFFFAOYSA-N
XLogP2.08
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile?
The IUPAC name of 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile (CID 146570760) is 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile is N#Cc1cccc(C(=O)c2cnc(N3CCOCC3)s2)c1.
What is the InChIKey of 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile?
The InChIKey is GXQBVDTVIVQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-9-11-2-1-3-12(8-11)14(19)13-10-17-15(21-13)18-4-6-20-7-5-18/h1-3,8,10H,4-7H2.
What are the key properties of 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile?
3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile has a molecular weight of 299.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile is sourced from PubChem (CID 146570760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).