6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane

C23H28N4O4S2 — CID 176960277

IUPAC6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane
SMILESCC.CCc1ccc(OC)c(SNc2noc3cc(Oc4ncc(CN)s4)cc(OC)c23)c1
InChIInChI=1S/C21H22N4O4S2.C2H6/c1-4-12-5-6-15(26-2)18(7-12)31-25-20-19-16(27-3)8-13(9-17(19)29-24-20)28-21-23-11-14(10-22)30-21;1-2/h5-9,11H,4,10,22H2,1-3H3,(H,24,25);1-2H3
InChIKeyQFBMDOAEUSSLHC-UHFFFAOYSA-N
MW488.64 g/mol
LogP6.26
Rot. Bonds9

About 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane

6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane (PubChem CID 176960277) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane.

Molecular Properties

Compound Name6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane
PubChem CID176960277
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane
SMILESCC.CCc1ccc(OC)c(SNc2noc3cc(Oc4ncc(CN)s4)cc(OC)c23)c1
InChIInChI=1S/C21H22N4O4S2.C2H6/c1-4-12-5-6-15(26-2)18(7-12)31-25-20-19-16(27-3)8-13(9-17(19)29-24-20)28-21-23-11-14(10-22)30-21;1-2/h5-9,11H,4,10,22H2,1-3H3,(H,24,25);1-2H3
InChIKeyQFBMDOAEUSSLHC-UHFFFAOYSA-N
XLogP6.26
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]oxy]-1,3-thiazol-5-yl]methyl]but-2-ynamide
CID 176960100
6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine
CID 176960062
6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 153376407
N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine
CID 176960266
N-[[6-[[9-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]oxy]-3-pyridinyl]methyl]but-2-ynamide
CID 176960019
N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 146288921
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
N-[[2-[[3-[[2-(2-acetamidoethoxy)-5-ethylphenyl]sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 176960166
2-(4-ethyl-2-methoxyphenoxy)-1,3-thiazol-5-amine
CID 107663780
[5-[(4-ethyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 107668167
N-(5-ethyl-2-methoxyphenyl)sulfanyl-5-phenyl-1,3,4-oxadiazol-2-amine
CID 153381122

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane?
The IUPAC name of 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane (CID 176960277) is 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane.
What is the SMILES notation for 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane?
The canonical SMILES for 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane is CC.CCc1ccc(OC)c(SNc2noc3cc(Oc4ncc(CN)s4)cc(OC)c23)c1.
What is the InChIKey of 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane?
The InChIKey is QFBMDOAEUSSLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2.C2H6/c1-4-12-5-6-15(26-2)18(7-12)31-25-20-19-16(27-3)8-13(9-17(19)29-24-20)28-21-23-11-14(10-22)30-21;1-2/h5-9,11H,4,10,22H2,1-3H3,(H,24,25);1-2H3.
What are the key properties of 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane?
6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane has a molecular weight of 488.64 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane is sourced from PubChem (CID 176960277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).