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

C25H24N4O5S2 — CID 176960100

IUPACN-[[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]oxy]-1,3-thiazol-5-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cnc(Oc2cc(OC)c3c(NSc4cc(CC)ccc4OC)noc3c2)s1
InChIInChI=1S/C25H24N4O5S2/c1-5-7-22(30)26-13-17-14-27-25(35-17)33-16-11-19(32-4)23-20(12-16)34-28-24(23)29-36-21-10-15(6-2)8-9-18(21)31-3/h8-12,14H,6,13H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyPRMOYDHONJKKSZ-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.41
Rot. Bonds10

About 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

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 (PubChem CID 176960100) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]oxy]-1,3-thiazol-5-yl]methyl]but-2-ynamide
PubChem CID176960100
Molecular FormulaC25H24N4O5S2
Molecular Weight524.62 g/mol
Exact Mass524.12
IUPAC NameN-[[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]oxy]-1,3-thiazol-5-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cnc(Oc2cc(OC)c3c(NSc4cc(CC)ccc4OC)noc3c2)s1
InChIInChI=1S/C25H24N4O5S2/c1-5-7-22(30)26-13-17-14-27-25(35-17)33-16-11-19(32-4)23-20(12-16)34-28-24(23)29-36-21-10-15(6-2)8-9-18(21)31-3/h8-12,14H,6,13H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyPRMOYDHONJKKSZ-UHFFFAOYSA-N
XLogP5.41
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
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
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
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
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
7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 153376407
N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
CID 169217572
N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 146288921
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC(=O)NCc1cnc(Oc2cc(OC)c3c(NSc4cc(CC)ccc4OC)noc3c2)s1.
What is the InChIKey of 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?
The InChIKey is PRMOYDHONJKKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-5-7-22(30)26-13-17-14-27-25(35-17)33-16-11-19(32-4)23-20(12-16)34-28-24(23)29-36-21-10-15(6-2)8-9-18(21)31-3/h8-12,14H,6,13H2,1-4H3,(H,26,30)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 524.62 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176960100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).