2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide

C12H20N4O5S — CID 91915749

IUPAC2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide
SMILESCOCC(=O)N[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1c1nc(C)no1
InChIInChI=1S/C12H20N4O5S/c1-8-13-12(21-15-8)9-4-5-16(22(3,18)19)6-10(9)14-11(17)7-20-2/h9-10H,4-7H2,1-3H3,(H,14,17)/t9-,10+/m0/s1
InChIKeyBMEXXPGAWVYCQT-VHSXEESVSA-N
MW332.38 g/mol
LogP-0.74
Rot. Bonds5

About 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide

2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide (PubChem CID 91915749) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide
PubChem CID91915749
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide
SMILESCOCC(=O)N[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1c1nc(C)no1
InChIInChI=1S/C12H20N4O5S/c1-8-13-12(21-15-8)9-4-5-16(22(3,18)19)6-10(9)14-11(17)7-20-2/h9-10H,4-7H2,1-3H3,(H,14,17)/t9-,10+/m0/s1
InChIKeyBMEXXPGAWVYCQT-VHSXEESVSA-N
XLogP-0.74
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide?
The IUPAC name of 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide (CID 91915749) is 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide is COCC(=O)N[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1c1nc(C)no1.
What is the InChIKey of 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide?
The InChIKey is BMEXXPGAWVYCQT-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N4O5S/c1-8-13-12(21-15-8)9-4-5-16(22(3,18)19)6-10(9)14-11(17)7-20-2/h9-10H,4-7H2,1-3H3,(H,14,17)/t9-,10+/m0/s1.
What are the key properties of 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide?
2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide has a molecular weight of 332.38 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-methylsulfonylpiperidin-3-yl]acetamide is sourced from PubChem (CID 91915749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).