3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide

C19H20N4O5S — CID 131899918

IUPAC3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)cc21
InChIInChI=1S/C19H20N4O5S/c1-22-16-10-15(3-4-17(16)28-19(22)25)29(26,27)23(11-13-6-8-20-9-7-13)12-14-2-5-18(24)21-14/h3-4,6-10,14H,2,5,11-12H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyQZTPKHYOOHQPOH-AWEZNQCLSA-N
MW416.46 g/mol
LogP1.00
Rot. Bonds6

About 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 131899918) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID131899918
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)cc21
InChIInChI=1S/C19H20N4O5S/c1-22-16-10-15(3-4-17(16)28-19(22)25)29(26,27)23(11-13-6-8-20-9-7-13)12-14-2-5-18(24)21-14/h3-4,6-10,14H,2,5,11-12H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyQZTPKHYOOHQPOH-AWEZNQCLSA-N
XLogP1.00
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide
CID 47022474
(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one
CID 131925449
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 131938419
N-benzyl-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 6622150
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 100752741
N-ethyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938079
1-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-propan-2-yl-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 50979526
3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 110102911
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
N-methyl-2-oxo-N-(pyridin-4-ylmethyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 110724834
N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954
3-(2-methylpropyl)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 70772054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide (CID 131899918) is 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)cc21.
What is the InChIKey of 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is QZTPKHYOOHQPOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-22-16-10-15(3-4-17(16)28-19(22)25)29(26,27)23(11-13-6-8-20-9-7-13)12-14-2-5-18(24)21-14/h3-4,6-10,14H,2,5,11-12H2,1H3,(H,21,24)/t14-/m0/s1.
What are the key properties of 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 416.46 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 131899918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).