(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C18H26N4O4S2 — CID 31317083

IUPAC(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O
InChIInChI=1S/C18H26N4O4S2/c1-14-5-2-3-7-18(14)16(23)22(17(24)19-18)13-20-8-10-21(11-9-20)28(25,26)15-6-4-12-27-15/h4,6,12,14H,2-3,5,7-11,13H2,1H3,(H,19,24)/t14-,18+/m1/s1
InChIKeyJBHXEWKJRVXYEO-KDOFPFPSSA-N
MW426.56 g/mol
LogP1.51
Rot. Bonds4

About (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 31317083) has the molecular formula C18H26N4O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID31317083
Molecular FormulaC18H26N4O4S2
Molecular Weight426.56 g/mol
Exact Mass426.14
IUPAC Name(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O
InChIInChI=1S/C18H26N4O4S2/c1-14-5-2-3-7-18(14)16(23)22(17(24)19-18)13-20-8-10-21(11-9-20)28(25,26)15-6-4-12-27-15/h4,6,12,14H,2-3,5,7-11,13H2,1H3,(H,19,24)/t14-,18+/m1/s1
InChIKeyJBHXEWKJRVXYEO-KDOFPFPSSA-N
XLogP1.51
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 31317083) is (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O.
What is the InChIKey of (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is JBHXEWKJRVXYEO-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H26N4O4S2/c1-14-5-2-3-7-18(14)16(23)22(17(24)19-18)13-20-8-10-21(11-9-20)28(25,26)15-6-4-12-27-15/h4,6,12,14H,2-3,5,7-11,13H2,1H3,(H,19,24)/t14-,18+/m1/s1.
What are the key properties of (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 426.56 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 31317083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).