2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C31H32N4O2S — CID 123545289

IUPAC2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESC=C(C)c1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)[nH]c1/C=C(\C)c1cncs1
InChIInChI=1S/C31H32N4O2S/c1-19(2)30-27(14-20(3)28-17-32-18-38-28)34-31(35-30)25-12-13-26(33-16-25)24-10-8-23(9-11-24)22-6-4-21(5-7-22)15-29(36)37/h8-14,16-18,21-22H,1,4-7,15H2,2-3H3,(H,34,35)(H,36,37)/b20-14+
InChIKeyZWQBYKIGPLQMRP-XSFVSMFZSA-N
MW524.69 g/mol
LogP7.94
Rot. Bonds8

About 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 123545289) has the molecular formula C31H32N4O2S and a molecular weight of 524.69 g/mol. Its IUPAC name is 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID123545289
Molecular FormulaC31H32N4O2S
Molecular Weight524.69 g/mol
Exact Mass524.22
IUPAC Name2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESC=C(C)c1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)[nH]c1/C=C(\C)c1cncs1
InChIInChI=1S/C31H32N4O2S/c1-19(2)30-27(14-20(3)28-17-32-18-38-28)34-31(35-30)25-12-13-26(33-16-25)24-10-8-23(9-11-24)22-6-4-21(5-7-22)15-29(36)37/h8-14,16-18,21-22H,1,4-7,15H2,2-3H3,(H,34,35)(H,36,37)/b20-14+
InChIKeyZWQBYKIGPLQMRP-XSFVSMFZSA-N
XLogP7.94
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 123545289) is 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is C=C(C)c1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)[nH]c1/C=C(\C)c1cncs1.
What is the InChIKey of 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is ZWQBYKIGPLQMRP-XSFVSMFZSA-N. The full InChI is InChI=1S/C31H32N4O2S/c1-19(2)30-27(14-20(3)28-17-32-18-38-28)34-31(35-30)25-12-13-26(33-16-25)24-10-8-23(9-11-24)22-6-4-21(5-7-22)15-29(36)37/h8-14,16-18,21-22H,1,4-7,15H2,2-3H3,(H,34,35)(H,36,37)/b20-14+.
What are the key properties of 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 524.69 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 123545289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).