2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile

C20H17FN4OS — CID 144901331

IUPAC2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)ccc1F
InChIInChI=1S/C20H17FN4OS/c21-20-6-5-19(11-16(20)12-22)25-14-17(13-23-25)15-1-3-18(4-2-15)24-7-9-27(26)10-8-24/h1-6,11,13-14H,7-10H2
InChIKeyOSYQBVVMYGZITQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.12
Rot. Bonds3

About 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile

2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile (PubChem CID 144901331) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
PubChem CID144901331
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)ccc1F
InChIInChI=1S/C20H17FN4OS/c21-20-6-5-19(11-16(20)12-22)25-14-17(13-23-25)15-1-3-18(4-2-15)24-7-9-27(26)10-8-24/h1-6,11,13-14H,7-10H2
InChIKeyOSYQBVVMYGZITQ-UHFFFAOYSA-N
XLogP3.12
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901301
1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol
CID 166813596
4-[4-[1-(2-chlorophenyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901388
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
4-fluoro-1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]piperidine-4-carbonitrile
CID 144901421
5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
CID 166839675
4-[4-[1-(3-fluorophenyl)pyrazol-4-yl]phenyl]thiomorpholine
CID 166813599
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
CID 144901300
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901440
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one
CID 144901409
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile (CID 144901331) is 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile is N#Cc1cc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)ccc1F.
What is the InChIKey of 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile?
The InChIKey is OSYQBVVMYGZITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-20-6-5-19(11-16(20)12-22)25-14-17(13-23-25)15-1-3-18(4-2-15)24-7-9-27(26)10-8-24/h1-6,11,13-14H,7-10H2.
What are the key properties of 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile?
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile has a molecular weight of 380.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 144901331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).