2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid

C28H33N3O3S — CID 66615144

IUPAC2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid
SMILESCC(CC(C)(C)C(=O)O)c1ncc(-c2ccc(NC(=O)N3CCC(c4ccccc4)CC3)cc2)s1
InChIInChI=1S/C28H33N3O3S/c1-19(17-28(2,3)26(32)33)25-29-18-24(35-25)22-9-11-23(12-10-22)30-27(34)31-15-13-21(14-16-31)20-7-5-4-6-8-20/h4-12,18-19,21H,13-17H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyDXOQBDIOMHWEMS-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.83
Rot. Bonds7

About 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid

2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid (PubChem CID 66615144) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid
PubChem CID66615144
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid
SMILESCC(CC(C)(C)C(=O)O)c1ncc(-c2ccc(NC(=O)N3CCC(c4ccccc4)CC3)cc2)s1
InChIInChI=1S/C28H33N3O3S/c1-19(17-28(2,3)26(32)33)25-29-18-24(35-25)22-9-11-23(12-10-22)30-27(34)31-15-13-21(14-16-31)20-7-5-4-6-8-20/h4-12,18-19,21H,13-17H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyDXOQBDIOMHWEMS-UHFFFAOYSA-N
XLogP6.83
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-amino-2-propan-2-ylquinolin-6-yl)-4-phenylpiperidine-1-carboxamide
CID 10237485
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580438
2,2-dimethyl-3-[(3-phenylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 115428722
2-anilino-1-(4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119703042
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
4-anilino-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 86855015
N-(4-ethoxyphenyl)-3-(4-phenylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139858
N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 3108313
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
4-phenyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 51119005
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010
N-phenyl-3-(4-phenylpiperidin-1-yl)pyrrolidine-1-carboxamide
CID 59764610

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid?
The IUPAC name of 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid (CID 66615144) is 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid is CC(CC(C)(C)C(=O)O)c1ncc(-c2ccc(NC(=O)N3CCC(c4ccccc4)CC3)cc2)s1.
What is the InChIKey of 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid?
The InChIKey is DXOQBDIOMHWEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-19(17-28(2,3)26(32)33)25-29-18-24(35-25)22-9-11-23(12-10-22)30-27(34)31-15-13-21(14-16-31)20-7-5-4-6-8-20/h4-12,18-19,21H,13-17H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid?
2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid has a molecular weight of 491.66 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[5-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]pentanoic acid is sourced from PubChem (CID 66615144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).