4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide

C27H33N3O4S — CID 93207909

IUPAC4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2c(-c3ccccc3)noc2N2CCCCC2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C27H33N3O4S/c1-21-12-14-24(15-13-21)35(31,32)30(19-23-11-8-18-33-23)20-25-26(22-9-4-2-5-10-22)28-34-27(25)29-16-6-3-7-17-29/h2,4-5,9-10,12-15,23H,3,6-8,11,16-20H2,1H3/t23-/m0/s1
InChIKeyLREYJPYFYWREOQ-QHCPKHFHSA-N
MW495.65 g/mol
LogP5.01
Rot. Bonds8

About 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide

4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide (PubChem CID 93207909) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
PubChem CID93207909
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2c(-c3ccccc3)noc2N2CCCCC2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C27H33N3O4S/c1-21-12-14-24(15-13-21)35(31,32)30(19-23-11-8-18-33-23)20-25-26(22-9-4-2-5-10-22)28-34-27(25)29-16-6-3-7-17-29/h2,4-5,9-10,12-15,23H,3,6-8,11,16-20H2,1H3/t23-/m0/s1
InChIKeyLREYJPYFYWREOQ-QHCPKHFHSA-N
XLogP5.01
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]cyclopropanecarboxamide
CID 93207861
4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 93207843
4-chloro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46023678
N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]furan-2-carboxamide
CID 46023666
1-cyclopropyl-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 46023784
4-methyl-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46028612
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719374
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027790
N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 24719752
(2R)-1-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 129423468
4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 112844129
(2R)-1-(2-methylpropoxy)-3-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93208013

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide (CID 93207909) is 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2c(-c3ccccc3)noc2N2CCCCC2)C[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is LREYJPYFYWREOQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-21-12-14-24(15-13-21)35(31,32)30(19-23-11-8-18-33-23)20-25-26(22-9-4-2-5-10-22)28-34-27(25)29-16-6-3-7-17-29/h2,4-5,9-10,12-15,23H,3,6-8,11,16-20H2,1H3/t23-/m0/s1.
What are the key properties of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 93207909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).