8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H20ClN5O4S — CID 118408131

IUPAC8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2CS1(=O)=O
InChIInChI=1S/C20H20ClN5O4S/c1-25-16-3-2-12(8-13(16)11-31(25,29)30)14-9-22-10-15(21)17(14)26-6-4-20(5-7-26)18(27)23-19(28)24-20/h2-3,8-10H,4-7,11H2,1H3,(H2,23,24,27,28)
InChIKeyGBYCDBFSAXCWDG-UHFFFAOYSA-N
MW461.93 g/mol
LogP1.86
Rot. Bonds2

About 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 118408131) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID118408131
Molecular FormulaC20H20ClN5O4S
Molecular Weight461.93 g/mol
Exact Mass461.09
IUPAC Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2CS1(=O)=O
InChIInChI=1S/C20H20ClN5O4S/c1-25-16-3-2-12(8-13(16)11-31(25,29)30)14-9-22-10-15(21)17(14)26-6-4-20(5-7-26)18(27)23-19(28)24-20/h2-3,8-10H,4-7,11H2,1H3,(H2,23,24,27,28)
InChIKeyGBYCDBFSAXCWDG-UHFFFAOYSA-N
XLogP1.86
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

8-[3-Chloranyl-5-[1-Methyl-2,2-Bis(Oxidanylidene)-3~{h}-2,1-Benzothiazol-5-Yl]pyridin-4-Yl]-1-Oxa-3,8-Diazaspiro[4.5]decan-2-One
CID 117072461
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118394996
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046538
8-(2-Amino-3-chloro-5-(1-methyl-2,2-dioxido-1,3-dihydrobenzo[c]isothiazol-5-yl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 74222276
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118407984
8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118408137
5-[5-chloro-4-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
CID 127046087
5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
CID 127046293
8-[3-Chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046376
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-6-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046539
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 127047300
8-[3-Chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 127046375

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 118408131) is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2CS1(=O)=O.
What is the InChIKey of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is GBYCDBFSAXCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-25-16-3-2-12(8-13(16)11-31(25,29)30)14-9-22-10-15(21)17(14)26-6-4-20(5-7-26)18(27)23-19(28)24-20/h2-3,8-10H,4-7,11H2,1H3,(H2,23,24,27,28).
What are the key properties of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 461.93 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 118408131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).