5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile

C20H24N4O4S — CID 16646289

IUPAC5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCC1CCCO1
InChIInChI=1S/C20H24N4O4S/c21-13-18-20(22-14-16-5-4-12-27-16)28-19(23-18)15-6-8-17(9-7-15)29(25,26)24-10-2-1-3-11-24/h6-9,16,22H,1-5,10-12,14H2
InChIKeyULOMEJSZHJADIF-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.98
Rot. Bonds6

About 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile

5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 16646289) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID16646289
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCC1CCCO1
InChIInChI=1S/C20H24N4O4S/c21-13-18-20(22-14-16-5-4-12-27-16)28-19(23-18)15-6-8-17(9-7-15)29(25,26)24-10-2-1-3-11-24/h6-9,16,22H,1-5,10-12,14H2
InChIKeyULOMEJSZHJADIF-UHFFFAOYSA-N
XLogP2.98
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 2920810
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646436
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 16646438
2-(2-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 891806
5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646379
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045
N-[[(2R)-oxolan-2-yl]methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898470
5-[[(2R)-oxolan-2-yl]methylamino]-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 51699394
N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3178254
2-(3-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 943094
2-(3-chlorophenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4646747
5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589040

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile (CID 16646289) is 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCC1CCCO1.
What is the InChIKey of 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is ULOMEJSZHJADIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c21-13-18-20(22-14-16-5-4-12-27-16)28-19(23-18)15-6-8-17(9-7-15)29(25,26)24-10-2-1-3-11-24/h6-9,16,22H,1-5,10-12,14H2.
What are the key properties of 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 416.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).