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

C24H33N5O4S — CID 137095047

IUPAC4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(CO)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C24H33N5O4S/c1-24(2,15-30)14-29-13-16-12-18(8-9-20(16)34(29,32)33)28-22(25)21-19(10-11-26-23(21)31)27-17-6-4-3-5-7-17/h8-12,17,30H,3-7,13-15H2,1-2H3,(H2,25,28)(H2,26,27,31)
InChIKeyJFAZQFGHNQLJGE-UHFFFAOYSA-N
MW487.63 g/mol
LogP2.68
Rot. Bonds7

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

4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137095047) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137095047
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(CO)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C24H33N5O4S/c1-24(2,15-30)14-29-13-16-12-18(8-9-20(16)34(29,32)33)28-22(25)21-19(10-11-26-23(21)31)27-17-6-4-3-5-7-17/h8-12,17,30H,3-7,13-15H2,1-2H3,(H2,25,28)(H2,26,27,31)
InChIKeyJFAZQFGHNQLJGE-UHFFFAOYSA-N
XLogP2.68
TPSA140.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.68
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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Related Compounds

4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282226
4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282227
N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288730
4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288749
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713074
N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 136930115
4-(cyclohexylamino)-N'-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137031794
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137037335
4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137094791
4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137117843
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137153055
4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137153812

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137095047) is 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(CO)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is JFAZQFGHNQLJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-24(2,15-30)14-29-13-16-12-18(8-9-20(16)34(29,32)33)28-22(25)21-19(10-11-26-23(21)31)27-17-6-4-3-5-7-17/h8-12,17,30H,3-7,13-15H2,1-2H3,(H2,25,28)(H2,26,27,31).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 487.63 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137095047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).