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

C23H31N5OS — CID 137282134

IUPAC4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1
InChIInChI=1S/C23H31N5OS/c1-15(2)13-28-14-16-12-18(8-9-20(16)30-28)27-22(24)21-19(10-11-25-23(21)29)26-17-6-4-3-5-7-17/h8-12,15,17H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyPYXCSUXDHQZUQS-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.64
Rot. Bonds6

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

4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282134) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282134
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1
InChIInChI=1S/C23H31N5OS/c1-15(2)13-28-14-16-12-18(8-9-20(16)30-28)27-22(24)21-19(10-11-25-23(21)29)26-17-6-4-3-5-7-17/h8-12,15,17H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyPYXCSUXDHQZUQS-UHFFFAOYSA-N
XLogP4.64
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-3H-1,2-benzothiazol-5-yl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288509
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
N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane
CID 144712700
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
[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium
CID 144713471
4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713472
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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282134) is 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is PYXCSUXDHQZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-15(2)13-28-14-16-12-18(8-9-20(16)30-28)27-22(24)21-19(10-11-25-23(21)29)26-17-6-4-3-5-7-17/h8-12,15,17H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 425.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).