3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid

C23H20N4O2S — CID 58707196

IUPAC3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(CCc4cccc(C(=O)O)c4)s3)n2)c1
InChIInChI=1S/C23H20N4O2S/c1-15-10-11-24-21(12-15)27-20-7-3-6-18(26-20)19-14-25-22(30-19)9-8-16-4-2-5-17(13-16)23(28)29/h2-7,10-14H,8-9H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyAPYREHWDDPCZSI-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.14
Rot. Bonds7

About 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid

3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (PubChem CID 58707196) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
PubChem CID58707196
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(CCc4cccc(C(=O)O)c4)s3)n2)c1
InChIInChI=1S/C23H20N4O2S/c1-15-10-11-24-21(12-15)27-20-7-3-6-18(26-20)19-14-25-22(30-19)9-8-16-4-2-5-17(13-16)23(28)29/h2-7,10-14H,8-9H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyAPYREHWDDPCZSI-UHFFFAOYSA-N
XLogP5.14
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (CID 58707196) is 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is Cc1ccnc(Nc2cccc(-c3cnc(CCc4cccc(C(=O)O)c4)s3)n2)c1.
What is the InChIKey of 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The InChIKey is APYREHWDDPCZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-15-10-11-24-21(12-15)27-20-7-3-6-18(26-20)19-14-25-22(30-19)9-8-16-4-2-5-17(13-16)23(28)29/h2-7,10-14H,8-9H2,1H3,(H,28,29)(H,24,26,27).
What are the key properties of 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid has a molecular weight of 416.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 58707196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).