[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C23H20N2O5S — CID 99873527

IUPAC[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[C@H](S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C23H20N2O5S/c26-23(25-11-10-19(14-25)31(27,28)15-18-7-4-12-29-18)17-8-9-21-20(13-17)22(30-24-21)16-5-2-1-3-6-16/h1-9,12-13,19H,10-11,14-15H2/t19-/m0/s1
InChIKeyOTNIETMIQUOTOM-IBGZPJMESA-N
MW436.49 g/mol
LogP3.92
Rot. Bonds5

About [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 99873527) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID99873527
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[C@H](S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C23H20N2O5S/c26-23(25-11-10-19(14-25)31(27,28)15-18-7-4-12-29-18)17-8-9-21-20(13-17)22(30-24-21)16-5-2-1-3-6-16/h1-9,12-13,19H,10-11,14-15H2/t19-/m0/s1
InChIKeyOTNIETMIQUOTOM-IBGZPJMESA-N
XLogP3.92
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
3H-benzimidazol-5-yl-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590552
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 99873509
[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90590544
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187438
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 99873527) is [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[C@H](S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is OTNIETMIQUOTOM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-23(25-11-10-19(14-25)31(27,28)15-18-7-4-12-29-18)17-8-9-21-20(13-17)22(30-24-21)16-5-2-1-3-6-16/h1-9,12-13,19H,10-11,14-15H2/t19-/m0/s1.
What are the key properties of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 436.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 99873527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).