8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C22H27ClN4O6S2 — CID 121483481

IUPAC8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2nnc(S(C)(=O)=O)s2)C3=O)ccc2c1COC2=O.Cl
InChIInChI=1S/C22H26N4O6S2.ClH/c1-13-14(3-4-15-16(13)12-32-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)20-23-24-21(33-20)34(2,30)31;/h3-4,17,27H,5-12H2,1-2H3;1H/t17-;/m0./s1
InChIKeyCTEPKSUUYXXRIZ-LMOVPXPDSA-N
MW543.07 g/mol
LogP1.89
Rot. Bonds5

About 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 121483481) has the molecular formula C22H27ClN4O6S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID121483481
Molecular FormulaC22H27ClN4O6S2
Molecular Weight543.07 g/mol
Exact Mass542.11
IUPAC Name8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2nnc(S(C)(=O)=O)s2)C3=O)ccc2c1COC2=O.Cl
InChIInChI=1S/C22H26N4O6S2.ClH/c1-13-14(3-4-15-16(13)12-32-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)20-23-24-21(33-20)34(2,30)31;/h3-4,17,27H,5-12H2,1-2H3;1H/t17-;/m0./s1
InChIKeyCTEPKSUUYXXRIZ-LMOVPXPDSA-N
XLogP1.89
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 121483481) is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2nnc(S(C)(=O)=O)s2)C3=O)ccc2c1COC2=O.Cl.
What is the InChIKey of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is CTEPKSUUYXXRIZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H26N4O6S2.ClH/c1-13-14(3-4-15-16(13)12-32-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)20-23-24-21(33-20)34(2,30)31;/h3-4,17,27H,5-12H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 543.07 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 121483481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).