N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide

C23H26N4O4S — CID 66968241

IUPACN-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide
SMILESCC1(c2cc(NC(=O)Cc3ccc(-c4ccc(NCCS(C)(=O)=O)nc4)cc3)no2)CC1
InChIInChI=1S/C23H26N4O4S/c1-23(9-10-23)19-14-21(27-31-19)26-22(28)13-16-3-5-17(6-4-16)18-7-8-20(25-15-18)24-11-12-32(2,29)30/h3-8,14-15H,9-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyXMJRROGKCBYGHF-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.43
Rot. Bonds9

About N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide

N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide (PubChem CID 66968241) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide
PubChem CID66968241
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide
SMILESCC1(c2cc(NC(=O)Cc3ccc(-c4ccc(NCCS(C)(=O)=O)nc4)cc3)no2)CC1
InChIInChI=1S/C23H26N4O4S/c1-23(9-10-23)19-14-21(27-31-19)26-22(28)13-16-3-5-17(6-4-16)18-7-8-20(25-15-18)24-11-12-32(2,29)30/h3-8,14-15H,9-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyXMJRROGKCBYGHF-UHFFFAOYSA-N
XLogP3.43
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide?
The IUPAC name of N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide (CID 66968241) is N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide.
What is the SMILES notation for N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide?
The canonical SMILES for N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide is CC1(c2cc(NC(=O)Cc3ccc(-c4ccc(NCCS(C)(=O)=O)nc4)cc3)no2)CC1.
What is the InChIKey of N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide?
The InChIKey is XMJRROGKCBYGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(9-10-23)19-14-21(27-31-19)26-22(28)13-16-3-5-17(6-4-16)18-7-8-20(25-15-18)24-11-12-32(2,29)30/h3-8,14-15H,9-13H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide?
N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-2-[4-[6-(2-methylsulfonylethylamino)-3-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 66968241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).