[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone

C19H18N2O2S — CID 32970266

IUPAC[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nc3ccccc3o2)cc1)N1CCCC1
InChIInChI=1S/C19H18N2O2S/c22-18(21-11-3-4-12-21)15-9-7-14(8-10-15)13-24-19-20-16-5-1-2-6-17(16)23-19/h1-2,5-10H,3-4,11-13H2
InChIKeyMFLRSIGRGWGSKT-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.36
Rot. Bonds4

About [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone

[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 32970266) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID32970266
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nc3ccccc3o2)cc1)N1CCCC1
InChIInChI=1S/C19H18N2O2S/c22-18(21-11-3-4-12-21)15-9-7-14(8-10-15)13-24-19-20-16-5-1-2-6-17(16)23-19/h1-2,5-10H,3-4,11-13H2
InChIKeyMFLRSIGRGWGSKT-UHFFFAOYSA-N
XLogP4.36
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
CID 78761799
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 1200875
[4-(1,3-benzoxazol-2-yl)phenyl]-piperidin-1-ylmethanone
CID 50849559
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1200847
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5162479
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32972236
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone (CID 32970266) is [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CSc2nc3ccccc3o2)cc1)N1CCCC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is MFLRSIGRGWGSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-18(21-11-3-4-12-21)15-9-7-14(8-10-15)13-24-19-20-16-5-1-2-6-17(16)23-19/h1-2,5-10H,3-4,11-13H2.
What are the key properties of [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone?
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 338.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 32970266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).