4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

C22H29N5O3S — CID 137094791

IUPAC4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C22H29N5O3S/c1-14(2)27-13-15-12-17(8-9-19(15)31(27,29)30)26-21(23)20-18(10-11-24-22(20)28)25-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H2,23,26)(H2,24,25,28)
InChIKeyZKAJZTMQZPDQCL-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.07
Rot. Bonds5

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

4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137094791) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137094791
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C22H29N5O3S/c1-14(2)27-13-15-12-17(8-9-19(15)31(27,29)30)26-21(23)20-18(10-11-24-22(20)28)25-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H2,23,26)(H2,24,25,28)
InChIKeyZKAJZTMQZPDQCL-UHFFFAOYSA-N
XLogP3.07
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.07
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'}

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Related Compounds

N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135900663
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide
CID 135903826
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
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288514
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-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
CID 144713248
[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium
CID 144713471
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide
CID 136124991

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137094791) is 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is CC(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is ZKAJZTMQZPDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-14(2)27-13-15-12-17(8-9-19(15)31(27,29)30)26-21(23)20-18(10-11-24-22(20)28)25-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H2,23,26)(H2,24,25,28).
What are the key properties of 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 443.57 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137094791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).