8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide

C16H22N4O5S2 — CID 110133805

IUPAC8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC3(CC2)CC(C(N)=O)=C(C)O3)s1
InChIInChI=1S/C16H22N4O5S2/c1-9-14(26-15(18-9)19-11(3)21)27(23,24)20-6-4-16(5-7-20)8-12(13(17)22)10(2)25-16/h4-8H2,1-3H3,(H2,17,22)(H,18,19,21)
InChIKeyPLZBGGXVBVPRIC-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.11
Rot. Bonds4

About 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide

8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 110133805) has the molecular formula C16H22N4O5S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID110133805
Molecular FormulaC16H22N4O5S2
Molecular Weight414.51 g/mol
Exact Mass414.10
IUPAC Name8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC3(CC2)CC(C(N)=O)=C(C)O3)s1
InChIInChI=1S/C16H22N4O5S2/c1-9-14(26-15(18-9)19-11(3)21)27(23,24)20-6-4-16(5-7-20)8-12(13(17)22)10(2)25-16/h4-8H2,1-3H3,(H2,17,22)(H,18,19,21)
InChIKeyPLZBGGXVBVPRIC-UHFFFAOYSA-N
XLogP1.11
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide (CID 110133805) is 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC3(CC2)CC(C(N)=O)=C(C)O3)s1.
What is the InChIKey of 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is PLZBGGXVBVPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S2/c1-9-14(26-15(18-9)19-11(3)21)27(23,24)20-6-4-16(5-7-20)8-12(13(17)22)10(2)25-16/h4-8H2,1-3H3,(H2,17,22)(H,18,19,21).
What are the key properties of 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide?
8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-1-oxa-8-azaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 110133805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).