ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate

C25H25N5O4S2 — CID 86651788

IUPACethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C25H25N5O4S2/c1-2-34-23(31)17-28-21-7-5-6-20(30-21)25(36(32,33)22-8-3-4-13-26-22)29-16-18-9-11-19(12-10-18)24-27-14-15-35-24/h3-15,25,29H,2,16-17H2,1H3,(H,28,30)
InChIKeyDCGDTZGEYBNTOM-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.84
Rot. Bonds11

About ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate

ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate (PubChem CID 86651788) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate
PubChem CID86651788
Molecular FormulaC25H25N5O4S2
Molecular Weight523.64 g/mol
Exact Mass523.13
IUPAC Nameethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C25H25N5O4S2/c1-2-34-23(31)17-28-21-7-5-6-20(30-21)25(36(32,33)22-8-3-4-13-26-22)29-16-18-9-11-19(12-10-18)24-27-14-15-35-24/h3-15,25,29H,2,16-17H2,1H3,(H,28,30)
InChIKeyDCGDTZGEYBNTOM-UHFFFAOYSA-N
XLogP3.84
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate (CID 86651788) is ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate is CCOC(=O)CNc1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate?
The InChIKey is DCGDTZGEYBNTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-2-34-23(31)17-28-21-7-5-6-20(30-21)25(36(32,33)22-8-3-4-13-26-22)29-16-18-9-11-19(12-10-18)24-27-14-15-35-24/h3-15,25,29H,2,16-17H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate?
ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate has a molecular weight of 523.64 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 86651788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).