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

C22H29N5O4S — CID 137117843

IUPAC4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCOCCN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C22H29N5O4S/c1-31-12-11-27-14-15-13-17(7-8-19(15)32(27,29)30)26-21(23)20-18(9-10-24-22(20)28)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12,14H2,1H3,(H2,23,26)(H2,24,25,28)
InChIKeyXEYSVQWACSVKLK-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.31
Rot. Bonds7

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

4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137117843) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137117843
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCOCCN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C22H29N5O4S/c1-31-12-11-27-14-15-13-17(7-8-19(15)32(27,29)30)26-21(23)20-18(9-10-24-22(20)28)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12,14H2,1H3,(H2,23,26)(H2,24,25,28)
InChIKeyXEYSVQWACSVKLK-UHFFFAOYSA-N
XLogP2.31
TPSA129.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.31
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137117843) is 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-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-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is COCCN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is XEYSVQWACSVKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-31-12-11-27-14-15-13-17(7-8-19(15)32(27,29)30)26-21(23)20-18(9-10-24-22(20)28)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12,14H2,1H3,(H2,23,26)(H2,24,25,28).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 459.57 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137117843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).