2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C44H45FN4O2S4 — CID 145363142

IUPAC2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCCc1ccc(-c2nc(C)c(CSCC(=O)Nc3cccc(C(C)c4ccc(-c5nc(C)c(CSCC(=O)NCCc6ccc(F)cc6)s5)cc4)c3)s2)cc1
InChIInChI=1S/C44H45FN4O2S4/c1-5-31-9-13-34(14-10-31)43-47-30(4)40(54-43)25-53-27-42(51)49-38-8-6-7-36(23-38)28(2)33-15-17-35(18-16-33)44-48-29(3)39(55-44)24-52-26-41(50)46-22-21-32-11-19-37(45)20-12-32/h6-20,23,28H,5,21-22,24-27H2,1-4H3,(H,46,50)(H,49,51)
InChIKeyMDCQEOSHGVRDCG-UHFFFAOYSA-N
MW809.14 g/mol
LogP10.87
Rot. Bonds17

About 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 145363142) has the molecular formula C44H45FN4O2S4 and a molecular weight of 809.14 g/mol. Its IUPAC name is 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID145363142
Molecular FormulaC44H45FN4O2S4
Molecular Weight809.14 g/mol
Exact Mass808.24
IUPAC Name2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCCc1ccc(-c2nc(C)c(CSCC(=O)Nc3cccc(C(C)c4ccc(-c5nc(C)c(CSCC(=O)NCCc6ccc(F)cc6)s5)cc4)c3)s2)cc1
InChIInChI=1S/C44H45FN4O2S4/c1-5-31-9-13-34(14-10-31)43-47-30(4)40(54-43)25-53-27-42(51)49-38-8-6-7-36(23-38)28(2)33-15-17-35(18-16-33)44-48-29(3)39(55-44)24-52-26-41(50)46-22-21-32-11-19-37(45)20-12-32/h6-20,23,28H,5,21-22,24-27H2,1-4H3,(H,46,50)(H,49,51)
InChIKeyMDCQEOSHGVRDCG-UHFFFAOYSA-N
XLogP10.87
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.14
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 145363279
N-[2-(4-fluorophenyl)ethyl]-2-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 145363297
2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 145363227
N'-(3-acetamidophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
CID 27460897
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-propan-2-yloxyphenyl)acetamide
CID 38019493
N-[2-(3-fluorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 31738193
[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512455
N-[1-(3-acetamidophenyl)ethyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46598586
2-fluoro-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzamide
CID 7503026
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39084029
N-(3-chloro-4-methylphenyl)-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
CID 18562785
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 145363142) is 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is CCc1ccc(-c2nc(C)c(CSCC(=O)Nc3cccc(C(C)c4ccc(-c5nc(C)c(CSCC(=O)NCCc6ccc(F)cc6)s5)cc4)c3)s2)cc1.
What is the InChIKey of 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is MDCQEOSHGVRDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FN4O2S4/c1-5-31-9-13-34(14-10-31)43-47-30(4)40(54-43)25-53-27-42(51)49-38-8-6-7-36(23-38)28(2)33-15-17-35(18-16-33)44-48-29(3)39(55-44)24-52-26-41(50)46-22-21-32-11-19-37(45)20-12-32/h6-20,23,28H,5,21-22,24-27H2,1-4H3,(H,46,50)(H,49,51).
What are the key properties of 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 809.14 g/mol, XLogP of 10.87, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[1-[3-[[2-[[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]acetyl]amino]phenyl]ethyl]phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 145363142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).