N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide

C24H21N3O2S — CID 90665651

IUPACN-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
SMILESCCc1nc(-c2cccc(CO)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H21N3O2S/c1-2-21-27-22(18-10-6-7-16(13-18)15-28)23(30-21)19-11-12-25-20(14-19)26-24(29)17-8-4-3-5-9-17/h3-14,28H,2,15H2,1H3,(H,25,26,29)
InChIKeyXIASPKGKOJHFFY-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.18
Rot. Bonds6

About N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide

N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide (PubChem CID 90665651) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
PubChem CID90665651
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
SMILESCCc1nc(-c2cccc(CO)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H21N3O2S/c1-2-21-27-22(18-10-6-7-16(13-18)15-28)23(30-21)19-11-12-25-20(14-19)26-24(29)17-8-4-3-5-9-17/h3-14,28H,2,15H2,1H3,(H,25,26,29)
InChIKeyXIASPKGKOJHFFY-UHFFFAOYSA-N
XLogP5.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
The IUPAC name of N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide (CID 90665651) is N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
The canonical SMILES for N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide is CCc1nc(-c2cccc(CO)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1.
What is the InChIKey of N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
The InChIKey is XIASPKGKOJHFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-2-21-27-22(18-10-6-7-16(13-18)15-28)23(30-21)19-11-12-25-20(14-19)26-24(29)17-8-4-3-5-9-17/h3-14,28H,2,15H2,1H3,(H,25,26,29).
What are the key properties of N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-ethyl-4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 90665651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).