3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile

C20H17N3O2S — CID 144828334

IUPAC3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccc(N4CCS(=O)CC4)cc3)co2)c1
InChIInChI=1S/C20H17N3O2S/c21-13-15-2-1-3-17(12-15)20-22-19(14-25-20)16-4-6-18(7-5-16)23-8-10-26(24)11-9-23/h1-7,12,14H,8-11H2
InChIKeyNSHFTNPIMCCGIV-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.45
Rot. Bonds3

About 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile

3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile (PubChem CID 144828334) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile
PubChem CID144828334
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccc(N4CCS(=O)CC4)cc3)co2)c1
InChIInChI=1S/C20H17N3O2S/c21-13-15-2-1-3-17(12-15)20-22-19(14-25-20)16-4-6-18(7-5-16)23-8-10-26(24)11-9-23/h1-7,12,14H,8-11H2
InChIKeyNSHFTNPIMCCGIV-UHFFFAOYSA-N
XLogP3.45
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828436
4-(2-phenyl-1,3-oxazol-4-yl)benzonitrile
CID 58119309
2-[4-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-2-yl]benzonitrile
CID 144828317
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828435
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile
CID 65287867
4-(1-oxo-1,4-thiazinan-4-yl)pyridine-2-carbonitrile
CID 55211755
5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
CID 166839675
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
2-(4-methyl-3-pyridinyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-oxazole
CID 86217446
3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
CID 114771083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile (CID 144828334) is 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3ccc(N4CCS(=O)CC4)cc3)co2)c1.
What is the InChIKey of 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is NSHFTNPIMCCGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c21-13-15-2-1-3-17(12-15)20-22-19(14-25-20)16-4-6-18(7-5-16)23-8-10-26(24)11-9-23/h1-7,12,14H,8-11H2.
What are the key properties of 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?
3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 363.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 144828334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).