ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate

C28H25N5O2S — CID 123693413

IUPACethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)c1
InChIInChI=1S/C28H25N5O2S/c1-4-35-28(34)23-11-22(14-29-15-23)20-7-5-6-19(10-20)17(2)31-27-13-25(32-18(3)33-27)21-8-9-24-26(12-21)36-16-30-24/h5-17H,4H2,1-3H3,(H,31,32,33)
InChIKeyCICIAFLDQAXMIG-UHFFFAOYSA-N
MW495.61 g/mol
LogP6.47
Rot. Bonds7

About ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate

ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate (PubChem CID 123693413) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
PubChem CID123693413
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Nameethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)c1
InChIInChI=1S/C28H25N5O2S/c1-4-35-28(34)23-11-22(14-29-15-23)20-7-5-6-19(10-20)17(2)31-27-13-25(32-18(3)33-27)21-8-9-24-26(12-21)36-16-30-24/h5-17H,4H2,1-3H3,(H,31,32,33)
InChIKeyCICIAFLDQAXMIG-UHFFFAOYSA-N
XLogP6.47
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate (CID 123693413) is ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)c1.
What is the InChIKey of ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
The InChIKey is CICIAFLDQAXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-4-35-28(34)23-11-22(14-29-15-23)20-7-5-6-19(10-20)17(2)31-27-13-25(32-18(3)33-27)21-8-9-24-26(12-21)36-16-30-24/h5-17H,4H2,1-3H3,(H,31,32,33).
What are the key properties of ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate has a molecular weight of 495.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 123693413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).