2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole

C19H18FN3O3S2 — CID 33344129

IUPAC2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(SCc2coc(-c3cccc(F)c3)n2)nc1)N1CCCC1
InChIInChI=1S/C19H18FN3O3S2/c20-15-5-3-4-14(10-15)19-22-16(12-26-19)13-27-18-7-6-17(11-21-18)28(24,25)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9,13H2
InChIKeyUHMJZUSBTJUXSZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.95
Rot. Bonds6

About 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole

2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole (PubChem CID 33344129) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
PubChem CID33344129
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC Name2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(SCc2coc(-c3cccc(F)c3)n2)nc1)N1CCCC1
InChIInChI=1S/C19H18FN3O3S2/c20-15-5-3-4-14(10-15)19-22-16(12-26-19)13-27-18-7-6-17(11-21-18)28(24,25)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9,13H2
InChIKeyUHMJZUSBTJUXSZ-UHFFFAOYSA-N
XLogP3.95
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluorophenyl)-4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33342843
4-[[6-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 33343698
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
6-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 17438130
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33464208
4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline
CID 43299130
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
2-(3-fluorophenyl)-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanylmethyl]-1,3-oxazole
CID 78860401
4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
CID 46815210

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole (CID 33344129) is 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole is O=S(=O)(c1ccc(SCc2coc(-c3cccc(F)c3)n2)nc1)N1CCCC1.
What is the InChIKey of 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is UHMJZUSBTJUXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c20-15-5-3-4-14(10-15)19-22-16(12-26-19)13-27-18-7-6-17(11-21-18)28(24,25)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9,13H2.
What are the key properties of 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 419.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 33344129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).