methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate

C25H24N4O4S2 — CID 54252944

IUPACmethyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C25H24N4O4S2/c1-33-24(30)10-7-19-3-2-4-21(15-19)18-29(35(31,32)25-28-13-14-34-25)17-20-5-8-22(9-6-20)23-16-26-11-12-27-23/h2-6,8-9,11-16H,7,10,17-18H2,1H3
InChIKeyQYAWJXKSTFBLOH-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.10
Rot. Bonds10

About methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate

methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate (PubChem CID 54252944) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate
PubChem CID54252944
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Namemethyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C25H24N4O4S2/c1-33-24(30)10-7-19-3-2-4-21(15-19)18-29(35(31,32)25-28-13-14-34-25)17-20-5-8-22(9-6-20)23-16-26-11-12-27-23/h2-6,8-9,11-16H,7,10,17-18H2,1H3
InChIKeyQYAWJXKSTFBLOH-UHFFFAOYSA-N
XLogP4.10
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate
CID 54361077
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride
CID 69291192
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
CID 10140611
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
CID 10206935
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376209
N-[(3-hydroxyphenyl)methyl]-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 54464401
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid
CID 174410851
tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54174241
methyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 139991151
methyl 3-[bis[(3-methoxyphenyl)methyl]sulfamoyl]thiophene-2-carboxylate
CID 57388725
methyl 3-[3-(3-fluorophenyl)quinolin-6-yl]propanoate
CID 19063711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate (CID 54252944) is methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate is COC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2nccs2)c1.
What is the InChIKey of methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate?
The InChIKey is QYAWJXKSTFBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-33-24(30)10-7-19-3-2-4-21(15-19)18-29(35(31,32)25-28-13-14-34-25)17-20-5-8-22(9-6-20)23-16-26-11-12-27-23/h2-6,8-9,11-16H,7,10,17-18H2,1H3.
What are the key properties of methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate?
methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate has a molecular weight of 508.63 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 54252944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).