4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine

C21H23N5O3S — CID 169217374

IUPAC4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine
SMILESCNCc1cnn(Cc2cc(OC)c3c(NSc4ccccc4OC)noc3c2)c1
InChIInChI=1S/C21H23N5O3S/c1-22-10-15-11-23-26(13-15)12-14-8-17(28-3)20-18(9-14)29-24-21(20)25-30-19-7-5-4-6-16(19)27-2/h4-9,11,13,22H,10,12H2,1-3H3,(H,24,25)
InChIKeyHPEWDMLOIKKELA-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.93
Rot. Bonds9

About 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine

4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine (PubChem CID 169217374) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine
PubChem CID169217374
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine
SMILESCNCc1cnn(Cc2cc(OC)c3c(NSc4ccccc4OC)noc3c2)c1
InChIInChI=1S/C21H23N5O3S/c1-22-10-15-11-23-26(13-15)12-14-8-17(28-3)20-18(9-14)29-24-21(20)25-30-19-7-5-4-6-16(19)27-2/h4-9,11,13,22H,10,12H2,1-3H3,(H,24,25)
InChIKeyHPEWDMLOIKKELA-UHFFFAOYSA-N
XLogP3.93
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal
CID 169217273
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 169217303
tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960038
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
CID 169079098
N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
CID 169217572
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide
CID 169078992
N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155654745
2-methoxy-N-[4-methyl-6-[(4-propylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148592
(E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide
CID 169079256
methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960076

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine (CID 169217374) is 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine is CNCc1cnn(Cc2cc(OC)c3c(NSc4ccccc4OC)noc3c2)c1.
What is the InChIKey of 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine?
The InChIKey is HPEWDMLOIKKELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-22-10-15-11-23-26(13-15)12-14-8-17(28-3)20-18(9-14)29-24-21(20)25-30-19-7-5-4-6-16(19)27-2/h4-9,11,13,22H,10,12H2,1-3H3,(H,24,25).
What are the key properties of 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine?
4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine has a molecular weight of 425.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 169217374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).