4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

C18H16ClFN4OS — CID 144901301

IUPAC4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(-c3cnn(-c4ncc(F)cc4Cl)c3)cc2)CC1
InChIInChI=1S/C18H16ClFN4OS/c19-17-9-15(20)11-21-18(17)24-12-14(10-22-24)13-1-3-16(4-2-13)23-5-7-26(25)8-6-23/h1-4,9-12H,5-8H2
InChIKeyXQKKPVRPGJPVAB-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.30
Rot. Bonds3

About 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144901301) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID144901301
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(-c3cnn(-c4ncc(F)cc4Cl)c3)cc2)CC1
InChIInChI=1S/C18H16ClFN4OS/c19-17-9-15(20)11-21-18(17)24-12-14(10-22-24)13-1-3-16(4-2-13)23-5-7-26(25)8-6-23/h1-4,9-12H,5-8H2
InChIKeyXQKKPVRPGJPVAB-UHFFFAOYSA-N
XLogP3.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.30
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;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
CID 144901300
4-[4-[1-(2-chlorophenyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901388
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331
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-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 144901390
4-[4-[1-(3-fluorophenyl)pyrazol-4-yl]phenyl]thiomorpholine
CID 166813599
4-[4-[1-(3-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]piperazine-1-sulfinic acid
CID 166813587
4-[4-[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 166839576
4-fluoro-1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]piperidine-4-carbonitrile
CID 144901421
4-[4-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828436
5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
CID 166839675
N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]ethanamine
CID 114035285

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144901301) is 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is O=S1CCN(c2ccc(-c3cnn(-c4ncc(F)cc4Cl)c3)cc2)CC1.
What is the InChIKey of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is XQKKPVRPGJPVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c19-17-9-15(20)11-21-18(17)24-12-14(10-22-24)13-1-3-16(4-2-13)23-5-7-26(25)8-6-23/h1-4,9-12H,5-8H2.
What are the key properties of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 390.87 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144901301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).