4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile

C24H18N4O3S — CID 58326425

IUPAC4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile
SMILESN#CC1(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)CCOCC1
InChIInChI=1S/C24H18N4O3S/c25-15-24(9-13-30-14-10-24)21-22(27-12-11-26-21)31-17-7-5-16(6-8-17)20(29)23-28-18-3-1-2-4-19(18)32-23/h1-8,11-12H,9-10,13-14H2
InChIKeyMIRBLWROZJZPFB-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.68
Rot. Bonds5

About 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile

4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile (PubChem CID 58326425) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile
PubChem CID58326425
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile
SMILESN#CC1(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)CCOCC1
InChIInChI=1S/C24H18N4O3S/c25-15-24(9-13-30-14-10-24)21-22(27-12-11-26-21)31-17-7-5-16(6-8-17)20(29)23-28-18-3-1-2-4-19(18)32-23/h1-8,11-12H,9-10,13-14H2
InChIKeyMIRBLWROZJZPFB-UHFFFAOYSA-N
XLogP4.68
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
CID 58327662
1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 70937996
1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone
CID 59327132
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 89459508
2-[1-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]ethenyl]-1H-benzimidazole
CID 70232889
1,3-benzothiazol-2-yl(thiophen-3-yl)methanone
CID 102192370
N-[4-(1,3-benzothiazole-2-carbonyl)phenyl]acetamide
CID 22887490
N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 141270484
4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile
CID 104632304
1,3-benzothiazol-2-yl-(2-fluorophenyl)methanone
CID 83393932
1H-benzimidazol-2-yl-[4-[3-(1,4-oxazepan-4-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208214

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile (CID 58326425) is 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile is N#CC1(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)CCOCC1.
What is the InChIKey of 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile?
The InChIKey is MIRBLWROZJZPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c25-15-24(9-13-30-14-10-24)21-22(27-12-11-26-21)31-17-7-5-16(6-8-17)20(29)23-28-18-3-1-2-4-19(18)32-23/h1-8,11-12H,9-10,13-14H2.
What are the key properties of 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile?
4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile has a molecular weight of 442.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile is sourced from PubChem (CID 58326425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).