4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide

C20H22N6O2S — CID 137282043

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CNS2=O
InChIInChI=1S/C20H22N6O2S/c21-10-12-3-1-2-4-15(12)26-16-7-8-23-20(27)18(16)19(22)25-14-5-6-17-13(9-14)11-24-29(17)28/h5-9,12,15,24H,1-4,11H2,(H2,22,25)(H2,23,26,27)/t12?,15-,29?/m0/s1
InChIKeyBTLGZGVYNCEBBY-WTBSTSEESA-N
MW410.50 g/mol
LogP2.03
Rot. Bonds4

About 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide

4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide (PubChem CID 137282043) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
PubChem CID137282043
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CNS2=O
InChIInChI=1S/C20H22N6O2S/c21-10-12-3-1-2-4-15(12)26-16-7-8-23-20(27)18(16)19(22)25-14-5-6-17-13(9-14)11-24-29(17)28/h5-9,12,15,24H,1-4,11H2,(H2,22,25)(H2,23,26,27)/t12?,15-,29?/m0/s1
InChIKeyBTLGZGVYNCEBBY-WTBSTSEESA-N
XLogP2.03
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176782
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
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'-[4-(benzylsulfamoyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 136930084
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-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950745

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide (CID 137282043) is 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide is N#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CNS2=O.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The InChIKey is BTLGZGVYNCEBBY-WTBSTSEESA-N. The full InChI is InChI=1S/C20H22N6O2S/c21-10-12-3-1-2-4-15(12)26-16-7-8-23-20(27)18(16)19(22)25-14-5-6-17-13(9-14)11-24-29(17)28/h5-9,12,15,24H,1-4,11H2,(H2,22,25)(H2,23,26,27)/t12?,15-,29?/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide has a molecular weight of 410.50 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).