5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one

C21H24N6O5S — CID 74222966

IUPAC5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one
SMILESCN1c2ccc(-c3cnc(N)c(O)c3N3CCC4(CC3)NCCNC4=O)cc2C(=O)S1(=O)=O
InChIInChI=1S/C21H24N6O5S/c1-26-15-3-2-12(10-13(15)19(29)33(26,31)32)14-11-24-18(22)17(28)16(14)27-8-4-21(5-9-27)20(30)23-6-7-25-21/h2-3,10-11,25,28H,4-9H2,1H3,(H2,22,24)(H,23,30)
InChIKeyQWUVHEDTENUNTA-UHFFFAOYSA-N
MW472.53 g/mol
LogP0.01
Rot. Bonds2

About 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one

5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one (PubChem CID 74222966) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one.

Molecular Properties

Compound Name5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one
PubChem CID74222966
Molecular FormulaC21H24N6O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Name5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one
SMILESCN1c2ccc(-c3cnc(N)c(O)c3N3CCC4(CC3)NCCNC4=O)cc2C(=O)S1(=O)=O
InChIInChI=1S/C21H24N6O5S/c1-26-15-3-2-12(10-13(15)19(29)33(26,31)32)14-11-24-18(22)17(28)16(14)27-8-4-21(5-9-27)20(30)23-6-7-25-21/h2-3,10-11,25,28H,4-9H2,1H3,(H2,22,24)(H,23,30)
InChIKeyQWUVHEDTENUNTA-UHFFFAOYSA-N
XLogP0.01
TPSA157.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one with MolForge

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Related Compounds

5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one
CID 118408143
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-5-(1H-indazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 162594319
9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 175895030
1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[2-amino-3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 160762671
8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222108
8-[2-amino-3-chloro-5-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118564078
tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166093173
5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione
CID 166093249
9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757318
methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate
CID 56739001
9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56741716

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one?
The IUPAC name of 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one (CID 74222966) is 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one.
What is the SMILES notation for 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one?
The canonical SMILES for 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one is CN1c2ccc(-c3cnc(N)c(O)c3N3CCC4(CC3)NCCNC4=O)cc2C(=O)S1(=O)=O.
What is the InChIKey of 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one?
The InChIKey is QWUVHEDTENUNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-26-15-3-2-12(10-13(15)19(29)33(26,31)32)14-11-24-18(22)17(28)16(14)27-8-4-21(5-9-27)20(30)23-6-7-25-21/h2-3,10-11,25,28H,4-9H2,1H3,(H2,22,24)(H,23,30).
What are the key properties of 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one?
5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one has a molecular weight of 472.53 g/mol, XLogP of 0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-hydroxy-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-1-methyl-2,2-dioxo-2,1-benzothiazol-3-one is sourced from PubChem (CID 74222966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).