N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide

C22H32N4O3S — CID 160776482

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESC=S(C)(=O)N1CCc2c(C(=O)N(C)CCOc3ccccc3C(C)(C)C)n[nH]c2C1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)17-9-7-8-10-19(17)29-14-13-25(4)21(27)20-16-11-12-26(30(5,6)28)15-18(16)23-24-20/h7-10H,5,11-15H2,1-4,6H3,(H,23,24)
InChIKeyORPILJWMPINVJT-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.48
Rot. Bonds6

About N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide

N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 160776482) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID160776482
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESC=S(C)(=O)N1CCc2c(C(=O)N(C)CCOc3ccccc3C(C)(C)C)n[nH]c2C1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)17-9-7-8-10-19(17)29-14-13-25(4)21(27)20-16-11-12-26(30(5,6)28)15-18(16)23-24-20/h7-10H,5,11-15H2,1-4,6H3,(H,23,24)
InChIKeyORPILJWMPINVJT-UHFFFAOYSA-N
XLogP2.48
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide (CID 160776482) is N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide is C=S(C)(=O)N1CCc2c(C(=O)N(C)CCOc3ccccc3C(C)(C)C)n[nH]c2C1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is ORPILJWMPINVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-22(2,3)17-9-7-8-10-19(17)29-14-13-25(4)21(27)20-16-11-12-26(30(5,6)28)15-18(16)23-24-20/h7-10H,5,11-15H2,1-4,6H3,(H,23,24).
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 160776482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).