N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide

C27H26N4O5S — CID 71471733

IUPACN-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1ncccc1CNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1
InChIInChI=1S/C27H26N4O5S/c1-17-6-12-22(13-7-17)37(34,35)16-23-18(2)36-27(31-23)20-10-8-19(9-11-20)25(32)30-15-21-5-4-14-29-24(21)26(33)28-3/h4-14H,15-16H2,1-3H3,(H,28,33)(H,30,32)
InChIKeyXGKSRDLLXTXCNL-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.62
Rot. Bonds8

About N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide

N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 71471733) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide
PubChem CID71471733
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC NameN-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1ncccc1CNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1
InChIInChI=1S/C27H26N4O5S/c1-17-6-12-22(13-7-17)37(34,35)16-23-18(2)36-27(31-23)20-10-8-19(9-11-20)25(32)30-15-21-5-4-14-29-24(21)26(33)28-3/h4-14H,15-16H2,1-3H3,(H,28,33)(H,30,32)
InChIKeyXGKSRDLLXTXCNL-UHFFFAOYSA-N
XLogP3.62
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
CID 20917014
4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 56963458
N-(3,5-dimethylphenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 46277752
4-[5-ethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 71471661
4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92690760
N-[3-(diethylamino)propyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916943
4-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
CID 20955421
N-(4-methoxyphenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 46277742
N-(2-methoxy-5-methylphenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 46277759
4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 86709131
N-benzyl-4-[4-[(3-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]benzamide
CID 71471936
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide (CID 71471733) is N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide is CNC(=O)c1ncccc1CNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1.
What is the InChIKey of N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is XGKSRDLLXTXCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-17-6-12-22(13-7-17)37(34,35)16-23-18(2)36-27(31-23)20-10-8-19(9-11-20)25(32)30-15-21-5-4-14-29-24(21)26(33)28-3/h4-14H,15-16H2,1-3H3,(H,28,33)(H,30,32).
What are the key properties of N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide?
N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 518.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzoyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 71471733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).