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

C29H28N4O5S — CID 176960019

IUPACN-[[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
SMILESCC#CC(=O)NCc1ccc(Oc2cc3onc(NSc4cc(CC)ccc4OC)c3c3c2CCCO3)nc1
InChIInChI=1S/C29H28N4O5S/c1-4-7-25(34)30-16-19-10-12-26(31-17-19)37-22-15-23-27(28-20(22)8-6-13-36-28)29(32-38-23)33-39-24-14-18(5-2)9-11-21(24)35-3/h9-12,14-15,17H,5-6,8,13,16H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyAAJLTCAYUADENS-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.67
Rot. Bonds9

About 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

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 (PubChem CID 176960019) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID176960019
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC NameN-[[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
SMILESCC#CC(=O)NCc1ccc(Oc2cc3onc(NSc4cc(CC)ccc4OC)c3c3c2CCCO3)nc1
InChIInChI=1S/C29H28N4O5S/c1-4-7-25(34)30-16-19-10-12-26(31-17-19)37-22-15-23-27(28-20(22)8-6-13-36-28)29(32-38-23)33-39-24-14-18(5-2)9-11-21(24)35-3/h9-12,14-15,17H,5-6,8,13,16H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyAAJLTCAYUADENS-UHFFFAOYSA-N
XLogP5.67
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
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
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
7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 153376407
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
5-methoxy-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine
CID 171469790
1-[6-(4-ethyl-2-methoxyphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 107666919
4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
CID 168942398
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC(=O)NCc1ccc(Oc2cc3onc(NSc4cc(CC)ccc4OC)c3c3c2CCCO3)nc1.
What is the InChIKey of 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?
The InChIKey is AAJLTCAYUADENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-4-7-25(34)30-16-19-10-12-26(31-17-19)37-22-15-23-27(28-20(22)8-6-13-36-28)29(32-38-23)33-39-24-14-18(5-2)9-11-21(24)35-3/h9-12,14-15,17H,5-6,8,13,16H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 544.63 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176960019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).