N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide

C21H26N4O3S2 — CID 41000992

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESCSc1nc2ccc(NC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)cc2s1
InChIInChI=1S/C21H26N4O3S2/c1-12-8-20(2,3)11-21(9-12)17(27)25(18(28)24-21)10-16(26)22-13-5-6-14-15(7-13)30-19(23-14)29-4/h5-7,12H,8-11H2,1-4H3,(H,22,26)(H,24,28)/t12-,21+/m1/s1
InChIKeyFXXDDASYHHUURG-GTJPDFRWSA-N
MW446.60 g/mol
LogP4.09
Rot. Bonds4

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 41000992) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
PubChem CID41000992
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESCSc1nc2ccc(NC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)cc2s1
InChIInChI=1S/C21H26N4O3S2/c1-12-8-20(2,3)11-21(9-12)17(27)25(18(28)24-21)10-16(26)22-13-5-6-14-15(7-13)30-19(23-14)29-4/h5-7,12H,8-11H2,1-4H3,(H,22,26)(H,24,28)/t12-,21+/m1/s1
InChIKeyFXXDDASYHHUURG-GTJPDFRWSA-N
XLogP4.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide with MolForge

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7915218
N-(4-methylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2486566
N-(4-acetamidophenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 18775895
N-(1,3-benzothiazol-2-yl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 8882136
N-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 166325318
N-(3-chloro-4-methoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7934827
N-(3,5-dimethylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7960983
methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 7741274
N,N-dimethyl-3-[[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzamide
CID 55529339
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43008246
N-[3-(1H-pyrazol-5-yl)phenyl]-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 51940259
N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46515137

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide (CID 41000992) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide is CSc1nc2ccc(NC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is FXXDDASYHHUURG-GTJPDFRWSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-12-8-20(2,3)11-21(9-12)17(27)25(18(28)24-21)10-16(26)22-13-5-6-14-15(7-13)30-19(23-14)29-4/h5-7,12H,8-11H2,1-4H3,(H,22,26)(H,24,28)/t12-,21+/m1/s1.
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 41000992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).