4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C18H23N5O4S — CID 137282136

IUPAC4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(CCO)N1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C18H23N5O4S/c1-18(2,6-8-24)23-10-11-9-12(3-4-14(11)28(23,26)27)22-16(20)15-13(19)5-7-21-17(15)25/h3-5,7,9,24H,6,8,10H2,1-2H3,(H2,20,22)(H3,19,21,25)
InChIKeyLEFVHIIKMYTMQG-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.66
Rot. Bonds5

About 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282136) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282136
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(CCO)N1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C18H23N5O4S/c1-18(2,6-8-24)23-10-11-9-12(3-4-14(11)28(23,26)27)22-16(20)15-13(19)5-7-21-17(15)25/h3-5,7,9,24H,6,8,10H2,1-2H3,(H2,20,22)(H3,19,21,25)
InChIKeyLEFVHIIKMYTMQG-UHFFFAOYSA-N
XLogP0.66
TPSA154.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282136) is 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(CCO)N1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1(=O)=O.
What is the InChIKey of 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is LEFVHIIKMYTMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-18(2,6-8-24)23-10-11-9-12(3-4-14(11)28(23,26)27)22-16(20)15-13(19)5-7-21-17(15)25/h3-5,7,9,24H,6,8,10H2,1-2H3,(H2,20,22)(H3,19,21,25).
What are the key properties of 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 405.48 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).