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

C23H31N5O2S — CID 137282125

IUPACN'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C23H31N5O2S/c1-23(2,3)28-14-15-13-17(9-10-19(15)31(28)30)27-21(24)20-18(11-12-25-22(20)29)26-16-7-5-4-6-8-16/h9-13,16H,4-8,14H2,1-3H3,(H2,24,27)(H2,25,26,29)
InChIKeyBSTFSOZRSCMNGD-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.79
Rot. Bonds4

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

N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282125) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282125
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C23H31N5O2S/c1-23(2,3)28-14-15-13-17(9-10-19(15)31(28)30)27-21(24)20-18(11-12-25-22(20)29)26-16-7-5-4-6-8-16/h9-13,16H,4-8,14H2,1-3H3,(H2,24,27)(H2,25,26,29)
InChIKeyBSTFSOZRSCMNGD-UHFFFAOYSA-N
XLogP3.79
TPSA103.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.79
H-Bond Donors ≤ 53
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 N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282125) is N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1=O.
What is the InChIKey of N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is BSTFSOZRSCMNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-23(2,3)28-14-15-13-17(9-10-19(15)31(28)30)27-21(24)20-18(11-12-25-22(20)29)26-16-7-5-4-6-8-16/h9-13,16H,4-8,14H2,1-3H3,(H2,24,27)(H2,25,26,29).
What are the key properties of N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 441.60 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).