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

C26H25N3O4S2 — CID 54202848

IUPACmethyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H25N3O4S2/c1-33-25(30)12-9-20-4-2-5-22(16-20)19-29(35(31,32)24-6-3-13-27-17-24)18-21-7-10-23(11-8-21)26-28-14-15-34-26/h2-8,10-11,13-17H,9,12,18-19H2,1H3
InChIKeyPQLPMWSXKPCSCL-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.70
Rot. Bonds10

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

methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate (PubChem CID 54202848) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate
PubChem CID54202848
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Namemethyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H25N3O4S2/c1-33-25(30)12-9-20-4-2-5-22(16-20)19-29(35(31,32)24-6-3-13-27-17-24)18-21-7-10-23(11-8-21)26-28-14-15-34-26/h2-8,10-11,13-17H,9,12,18-19H2,1H3
InChIKeyPQLPMWSXKPCSCL-UHFFFAOYSA-N
XLogP4.70
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate (CID 54202848) is methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate is COC(=O)CCc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate?
The InChIKey is PQLPMWSXKPCSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-33-25(30)12-9-20-4-2-5-22(16-20)19-29(35(31,32)24-6-3-13-27-17-24)18-21-7-10-23(11-8-21)26-28-14-15-34-26/h2-8,10-11,13-17H,9,12,18-19H2,1H3.
What are the key properties of methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate?
methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate has a molecular weight of 507.64 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 54202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).