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

C19H23N5O2S — CID 137282107

IUPAC4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CNS2=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C19H23N5O2S/c20-18(24-14-6-7-16-12(10-14)11-22-27(16)26)17-15(8-9-21-19(17)25)23-13-4-2-1-3-5-13/h6-10,13,22H,1-5,11H2,(H2,20,24)(H2,21,23,25)
InChIKeyGCSHJWVGZGMBNB-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.28
Rot. Bonds4

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

4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide (PubChem CID 137282107) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
PubChem CID137282107
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CNS2=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C19H23N5O2S/c20-18(24-14-6-7-16-12(10-14)11-22-27(16)26)17-15(8-9-21-19(17)25)23-13-4-2-1-3-5-13/h6-10,13,22H,1-5,11H2,(H2,20,24)(H2,21,23,25)
InChIKeyGCSHJWVGZGMBNB-UHFFFAOYSA-N
XLogP2.28
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide (CID 137282107) is 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CNS2=O)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The InChIKey is GCSHJWVGZGMBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c20-18(24-14-6-7-16-12(10-14)11-22-27(16)26)17-15(8-9-21-19(17)25)23-13-4-2-1-3-5-13/h6-10,13,22H,1-5,11H2,(H2,20,24)(H2,21,23,25).
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide has a molecular weight of 385.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).