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

C19H18ClN3O3S2 — CID 33464208

IUPAC5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(SCc2ncc(-c3cccc(Cl)c3)o2)nc1)N1CCCC1
InChIInChI=1S/C19H18ClN3O3S2/c20-15-5-3-4-14(10-15)17-12-21-18(26-17)13-27-19-7-6-16(11-22-19)28(24,25)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9,13H2
InChIKeyJYCKRCNNQVSFOV-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.47
Rot. Bonds6

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

5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole (PubChem CID 33464208) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
PubChem CID33464208
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(SCc2ncc(-c3cccc(Cl)c3)o2)nc1)N1CCCC1
InChIInChI=1S/C19H18ClN3O3S2/c20-15-5-3-4-14(10-15)17-12-21-18(26-17)13-27-19-7-6-16(11-22-19)28(24,25)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9,13H2
InChIKeyJYCKRCNNQVSFOV-UHFFFAOYSA-N
XLogP4.47
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 33464198
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
2-ethyl-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130725
N-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779532
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003
2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33344129
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 30117657

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole (CID 33464208) is 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole is O=S(=O)(c1ccc(SCc2ncc(-c3cccc(Cl)c3)o2)nc1)N1CCCC1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is JYCKRCNNQVSFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c20-15-5-3-4-14(10-15)17-12-21-18(26-17)13-27-19-7-6-16(11-22-19)28(24,25)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9,13H2.
What are the key properties of 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole?
5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 435.96 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 33464208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).