N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine

C21H28N4O5S — CID 169217572

IUPACN-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
SMILESCCCN(CCONO)Cc1cc(OC)c2c(NSc3ccccc3OC)noc2c1
InChIInChI=1S/C21H28N4O5S/c1-4-9-25(10-11-29-24-26)14-15-12-17(28-3)20-18(13-15)30-22-21(20)23-31-19-8-6-5-7-16(19)27-2/h5-8,12-13,24,26H,4,9-11,14H2,1-3H3,(H,22,23)
InChIKeyDMVQPDNRWYIZFD-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.09
Rot. Bonds13

About N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine

N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine (PubChem CID 169217572) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine.

Molecular Properties

Compound NameN-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
PubChem CID169217572
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
SMILESCCCN(CCONO)Cc1cc(OC)c2c(NSc3ccccc3OC)noc2c1
InChIInChI=1S/C21H28N4O5S/c1-4-9-25(10-11-29-24-26)14-15-12-17(28-3)20-18(13-15)30-22-21(20)23-31-19-8-6-5-7-16(19)27-2/h5-8,12-13,24,26H,4,9-11,14H2,1-3H3,(H,22,23)
InChIKeyDMVQPDNRWYIZFD-UHFFFAOYSA-N
XLogP4.09
TPSA101.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 146288921
6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
4-[(dipropylamino)methyl]-2,6-dimethoxyphenol;hydrochloride
CID 45259533
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-[[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
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
[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol
CID 177151024
2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-methylbenzenesulfonamide
CID 155423001
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
N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 15982468
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine?
The IUPAC name of N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine (CID 169217572) is N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine.
What is the SMILES notation for N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine?
The canonical SMILES for N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine is CCCN(CCONO)Cc1cc(OC)c2c(NSc3ccccc3OC)noc2c1.
What is the InChIKey of N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine?
The InChIKey is DMVQPDNRWYIZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-4-9-25(10-11-29-24-26)14-15-12-17(28-3)20-18(13-15)30-22-21(20)23-31-19-8-6-5-7-16(19)27-2/h5-8,12-13,24,26H,4,9-11,14H2,1-3H3,(H,22,23).
What are the key properties of N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine?
N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine has a molecular weight of 448.55 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine is sourced from PubChem (CID 169217572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).