4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine

C21H19ClN4O4S — CID 168942398

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
SMILESCOc1cccc(OC)c1SNc1noc2cc(Cn3cc(Cl)cn3)c3c(c12)OCC3
InChIInChI=1S/C21H19ClN4O4S/c1-27-15-4-3-5-16(28-2)20(15)31-25-21-18-17(30-24-21)8-12(14-6-7-29-19(14)18)10-26-11-13(22)9-23-26/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,24,25)
InChIKeyBATBWJRZYPOABA-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.80
Rot. Bonds7

About 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine

4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine (PubChem CID 168942398) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
PubChem CID168942398
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
SMILESCOc1cccc(OC)c1SNc1noc2cc(Cn3cc(Cl)cn3)c3c(c12)OCC3
InChIInChI=1S/C21H19ClN4O4S/c1-27-15-4-3-5-16(28-2)20(15)31-25-21-18-17(30-24-21)8-12(14-6-7-29-19(14)18)10-26-11-13(22)9-23-26/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,24,25)
InChIKeyBATBWJRZYPOABA-UHFFFAOYSA-N
XLogP4.80
TPSA83.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
CID 168942380
N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
CID 168942512
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
2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide
CID 167459644
N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 146288921
4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine
CID 169217374
5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane
CID 176960107
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 177022716
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 177114380
6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965946
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine (CID 168942398) is 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine is COc1cccc(OC)c1SNc1noc2cc(Cn3cc(Cl)cn3)c3c(c12)OCC3.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
The InChIKey is BATBWJRZYPOABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-27-15-4-3-5-16(28-2)20(15)31-25-21-18-17(30-24-21)8-12(14-6-7-29-19(14)18)10-26-11-13(22)9-23-26/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,24,25).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine has a molecular weight of 458.93 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine is sourced from PubChem (CID 168942398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).