(5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

C17H21N5O4S2 — CID 97373747

IUPAC(5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C17H21N5O4S2/c1-13(23)22-8-16(24)21(14-3-6-27-9-14)11-17(22)4-5-20(10-17)28(25,26)15-7-19(2)12-18-15/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3/t17-/m0/s1
InChIKeyYVQASFIZAOVZOU-KRWDZBQOSA-N
MW423.52 g/mol
LogP0.51
Rot. Bonds3

About (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

(5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373747) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97373747
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name(5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C17H21N5O4S2/c1-13(23)22-8-16(24)21(14-3-6-27-9-14)11-17(22)4-5-20(10-17)28(25,26)15-7-19(2)12-18-15/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3/t17-/m0/s1
InChIKeyYVQASFIZAOVZOU-KRWDZBQOSA-N
XLogP0.51
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373747) is (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is CC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(S(=O)(=O)c1cn(C)cn1)C2.
What is the InChIKey of (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is YVQASFIZAOVZOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-13(23)22-8-16(24)21(14-3-6-27-9-14)11-17(22)4-5-20(10-17)28(25,26)15-7-19(2)12-18-15/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3/t17-/m0/s1.
What are the key properties of (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
(5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 423.52 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).