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

C28H33FN6O5S — CID 176960166

IUPACN-[[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
SMILESC=C(F)C(=O)NCC1=CN(Cc2cc(OC)c3c(NSc4cc(CC)ccc4OCCNC(C)=O)noc3c2)NC1
InChIInChI=1S/C28H33FN6O5S/c1-5-19-6-7-22(39-9-8-30-18(3)36)25(12-19)41-34-27-26-23(38-4)10-20(11-24(26)40-33-27)15-35-16-21(14-32-35)13-31-28(37)17(2)29/h6-7,10-12,16,32H,2,5,8-9,13-15H2,1,3-4H3,(H,30,36)(H,31,37)(H,33,34)
InChIKeyGCBVKIAKQFCCHL-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.84
Rot. Bonds14

About 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

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 (PubChem CID 176960166) has the molecular formula C28H33FN6O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID176960166
Molecular FormulaC28H33FN6O5S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC NameN-[[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
SMILESC=C(F)C(=O)NCC1=CN(Cc2cc(OC)c3c(NSc4cc(CC)ccc4OCCNC(C)=O)noc3c2)NC1
InChIInChI=1S/C28H33FN6O5S/c1-5-19-6-7-22(39-9-8-30-18(3)36)25(12-19)41-34-27-26-23(38-4)10-20(11-24(26)40-33-27)15-35-16-21(14-32-35)13-31-28(37)17(2)29/h6-7,10-12,16,32H,2,5,8-9,13-15H2,1,3-4H3,(H,30,36)(H,31,37)(H,33,34)
InChIKeyGCBVKIAKQFCCHL-UHFFFAOYSA-N
XLogP3.84
TPSA129.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
methyl N-[[2-[[4-methoxy-3-[(4-methylquinolin-8-yl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]carbamate
CID 176959972
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-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]oxy]-1,3-thiazol-5-yl]methyl]but-2-ynamide
CID 176960100
N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 176960105
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-(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
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-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 169079074
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
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
N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide
CID 169078811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)C(=O)NCC1=CN(Cc2cc(OC)c3c(NSc4cc(CC)ccc4OCCNC(C)=O)noc3c2)NC1.
What is the InChIKey of 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?
The InChIKey is GCBVKIAKQFCCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O5S/c1-5-19-6-7-22(39-9-8-30-18(3)36)25(12-19)41-34-27-26-23(38-4)10-20(11-24(26)40-33-27)15-35-16-21(14-32-35)13-31-28(37)17(2)29/h6-7,10-12,16,32H,2,5,8-9,13-15H2,1,3-4H3,(H,30,36)(H,31,37)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 584.67 g/mol, XLogP of 3.84, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176960166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).