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

C19H25N5O3S — CID 137281953

IUPAC4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCOCC(C)(C)CN1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C19H25N5O3S/c1-19(2,11-27-3)10-24-9-12-8-13(4-5-15(12)28(24)26)23-17(21)16-14(20)6-7-22-18(16)25/h4-8H,9-11H2,1-3H3,(H2,21,23)(H3,20,22,25)
InChIKeyPGTWUAUWNGAFGN-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.50
Rot. Bonds6

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

4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137281953) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137281953
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCOCC(C)(C)CN1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C19H25N5O3S/c1-19(2,11-27-3)10-24-9-12-8-13(4-5-15(12)28(24)26)23-17(21)16-14(20)6-7-22-18(16)25/h4-8H,9-11H2,1-3H3,(H2,21,23)(H3,20,22,25)
InChIKeyPGTWUAUWNGAFGN-UHFFFAOYSA-N
XLogP1.50
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.50
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

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
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
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-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137095047
4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137117843

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137281953) is 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is COCC(C)(C)CN1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1=O.
What is the InChIKey of 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is PGTWUAUWNGAFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-19(2,11-27-3)10-24-9-12-8-13(4-5-15(12)28(24)26)23-17(21)16-14(20)6-7-22-18(16)25/h4-8H,9-11H2,1-3H3,(H2,21,23)(H3,20,22,25).
What are the key properties of 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 403.51 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).