1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one

C26H30N2O2S — CID 158544167

IUPAC1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1cc(CCc2cnc(CC(=O)Cc3cccc(C(C)(C)C)c3)s2)ccn1
InChIInChI=1S/C26H30N2O2S/c1-18(29)12-22-14-19(10-11-27-22)8-9-24-17-28-25(31-24)16-23(30)15-20-6-5-7-21(13-20)26(2,3)4/h5-7,10-11,13-14,17H,8-9,12,15-16H2,1-4H3
InChIKeyHOWWTCZTTMPWFV-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.11
Rot. Bonds9

About 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one

1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 158544167) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID158544167
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1cc(CCc2cnc(CC(=O)Cc3cccc(C(C)(C)C)c3)s2)ccn1
InChIInChI=1S/C26H30N2O2S/c1-18(29)12-22-14-19(10-11-27-22)8-9-24-17-28-25(31-24)16-23(30)15-20-6-5-7-21(13-20)26(2,3)4/h5-7,10-11,13-14,17H,8-9,12,15-16H2,1-4H3
InChIKeyHOWWTCZTTMPWFV-UHFFFAOYSA-N
XLogP5.11
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one (CID 158544167) is 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one is CC(=O)Cc1cc(CCc2cnc(CC(=O)Cc3cccc(C(C)(C)C)c3)s2)ccn1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is HOWWTCZTTMPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-18(29)12-22-14-19(10-11-27-22)8-9-24-17-28-25(31-24)16-23(30)15-20-6-5-7-21(13-20)26(2,3)4/h5-7,10-11,13-14,17H,8-9,12,15-16H2,1-4H3.
What are the key properties of 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one?
1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 434.61 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-[5-[2-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 158544167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).