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

C20H25N5OS — CID 137282114

IUPAC4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1
InChIInChI=1S/C20H25N5OS/c1-25-12-13-11-15(7-8-17(13)27-25)24-19(21)18-16(9-10-22-20(18)26)23-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H2,21,24)(H2,22,23,26)
InChIKeyNRBATSAMHBGGAN-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.61
Rot. Bonds4

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

4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282114) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282114
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1
InChIInChI=1S/C20H25N5OS/c1-25-12-13-11-15(7-8-17(13)27-25)24-19(21)18-16(9-10-22-20(18)26)23-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H2,21,24)(H2,22,23,26)
InChIKeyNRBATSAMHBGGAN-UHFFFAOYSA-N
XLogP3.61
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.61
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282114) is 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1.
What is the InChIKey of 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is NRBATSAMHBGGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-25-12-13-11-15(7-8-17(13)27-25)24-19(21)18-16(9-10-22-20(18)26)23-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H2,21,24)(H2,22,23,26).
What are the key properties of 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 383.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).