2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide

C22H31N3O6S2 — CID 139029853

IUPAC2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide
SMILESCOCCc1noc(C(CCSC)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1
InChIInChI=1S/C22H31N3O6S2/c1-14-12-16(26)19(28)20(30-14)22(6-10-33-11-7-22)13-18(27)23-15(5-9-32-3)21-24-17(25-31-21)4-8-29-2/h12,15,28H,4-11,13H2,1-3H3,(H,23,27)
InChIKeyGRSZDHHLPXGILT-UHFFFAOYSA-N
MW497.64 g/mol
LogP2.99
Rot. Bonds11

About 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide (PubChem CID 139029853) has the molecular formula C22H31N3O6S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide
PubChem CID139029853
Molecular FormulaC22H31N3O6S2
Molecular Weight497.64 g/mol
Exact Mass497.17
IUPAC Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide
SMILESCOCCc1noc(C(CCSC)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1
InChIInChI=1S/C22H31N3O6S2/c1-14-12-16(26)19(28)20(30-14)22(6-10-33-11-7-22)13-18(27)23-15(5-9-32-3)21-24-17(25-31-21)4-8-29-2/h12,15,28H,4-11,13H2,1-3H3,(H,23,27)
InChIKeyGRSZDHHLPXGILT-UHFFFAOYSA-N
XLogP2.99
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide?
The IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide (CID 139029853) is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide.
What is the SMILES notation for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide?
The canonical SMILES for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide is COCCc1noc(C(CCSC)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1.
What is the InChIKey of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide?
The InChIKey is GRSZDHHLPXGILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S2/c1-14-12-16(26)19(28)20(30-14)22(6-10-33-11-7-22)13-18(27)23-15(5-9-32-3)21-24-17(25-31-21)4-8-29-2/h12,15,28H,4-11,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide?
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide has a molecular weight of 497.64 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide is sourced from PubChem (CID 139029853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).