(2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate

C20H24N4O5S — CID 87727674

IUPAC(2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate
SMILESCC(=O)[C@@H](NCCc1nc(-c2ccccc2)oc1C)S(=O)(=O)ON1CCCC1C#N
InChIInChI=1S/C20H24N4O5S/c1-14(25)20(30(26,27)29-24-12-6-9-17(24)13-21)22-11-10-18-15(2)28-19(23-18)16-7-4-3-5-8-16/h3-5,7-8,17,20,22H,6,9-12H2,1-2H3/t17?,20-/m0/s1
InChIKeyWBIXMRFWFBCQPD-OZBJMMHXSA-N
MW432.50 g/mol
LogP1.95
Rot. Bonds9

About (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate

(2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate (PubChem CID 87727674) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate.

Molecular Properties

Compound Name(2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate
PubChem CID87727674
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name(2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate
SMILESCC(=O)[C@@H](NCCc1nc(-c2ccccc2)oc1C)S(=O)(=O)ON1CCCC1C#N
InChIInChI=1S/C20H24N4O5S/c1-14(25)20(30(26,27)29-24-12-6-9-17(24)13-21)22-11-10-18-15(2)28-19(23-18)16-7-4-3-5-8-16/h3-5,7-8,17,20,22H,6,9-12H2,1-2H3/t17?,20-/m0/s1
InChIKeyWBIXMRFWFBCQPD-OZBJMMHXSA-N
XLogP1.95
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

(2S)-1-[2-[[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763413
1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 21090658
5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfamoyl]-2-propan-2-ylbenzoic acid
CID 11611667
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873
1-(azepan-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110649497
4-methoxy-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzenesulfonamide
CID 110414959
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863
1-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 138381218
1-(2-methylphenyl)-3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]urea
CID 56823586
1-(4-aminopiperidin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 119374953
[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
CID 69354200

Frequently Asked Questions

What is the IUPAC name of (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate?
The IUPAC name of (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate (CID 87727674) is (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate.
What is the SMILES notation for (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate?
The canonical SMILES for (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate is CC(=O)[C@@H](NCCc1nc(-c2ccccc2)oc1C)S(=O)(=O)ON1CCCC1C#N.
What is the InChIKey of (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate?
The InChIKey is WBIXMRFWFBCQPD-OZBJMMHXSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-14(25)20(30(26,27)29-24-12-6-9-17(24)13-21)22-11-10-18-15(2)28-19(23-18)16-7-4-3-5-8-16/h3-5,7-8,17,20,22H,6,9-12H2,1-2H3/t17?,20-/m0/s1.
What are the key properties of (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate?
(2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate has a molecular weight of 432.50 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanopyrrolidin-1-yl) (1S)-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylamino]-2-oxopropane-1-sulfonate is sourced from PubChem (CID 87727674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).