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

C23H31N5O3S — CID 137153055

IUPAC4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C23H31N5O3S/c1-15(2)13-28-14-16-12-18(8-9-20(16)32(28,30)31)27-22(24)21-19(10-11-25-23(21)29)26-17-6-4-3-5-7-17/h8-12,15,17H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyRHBLAGIPFASAOW-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.32
Rot. Bonds6

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

4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137153055) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137153055
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C23H31N5O3S/c1-15(2)13-28-14-16-12-18(8-9-20(16)32(28,30)31)27-22(24)21-19(10-11-25-23(21)29)26-17-6-4-3-5-7-17/h8-12,15,17H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyRHBLAGIPFASAOW-UHFFFAOYSA-N
XLogP3.32
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137153055) is 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-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-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)CN1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1(=O)=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is RHBLAGIPFASAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-15(2)13-28-14-16-12-18(8-9-20(16)32(28,30)31)27-22(24)21-19(10-11-25-23(21)29)26-17-6-4-3-5-7-17/h8-12,15,17H,3-7,13-14H2,1-2H3,(H2,24,27)(H2,25,26,29).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 457.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137153055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).