6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid

C22H22N4O4S — CID 71060722

IUPAC6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid
SMILESNC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C22H22N4O4S/c23-19(29)18-22(31-21(25-18)16-10-12-24-13-11-16)26-20(30)15-8-6-14(7-9-15)4-2-1-3-5-17(27)28/h6-13H,1-5H2,(H2,23,29)(H,26,30)(H,27,28)
InChIKeyZRNHKCYYWGCQLA-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.74
Rot. Bonds10

About 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid

6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid (PubChem CID 71060722) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid
PubChem CID71060722
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid
SMILESNC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C22H22N4O4S/c23-19(29)18-22(31-21(25-18)16-10-12-24-13-11-16)26-20(30)15-8-6-14(7-9-15)4-2-1-3-5-17(27)28/h6-13H,1-5H2,(H2,23,29)(H,26,30)(H,27,28)
InChIKeyZRNHKCYYWGCQLA-UHFFFAOYSA-N
XLogP3.74
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid with MolForge

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Related Compounds

2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid
CID 72945365
(2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349049
5-[[4-[(1-Acetylpiperidin-4-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060728
5-[[4-(4-Methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060757
5-[[4-(Piperidin-4-ylmethyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060758
2-(2-Cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 71060760
5-[[4-[(4-Methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060794
5-[[4-[5-(Dimethylamino)-5-oxopentyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060796
5-[[4-[(4-Methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71060797
2-(3-Chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 71060803
5-[[4-[6-(Dimethylamino)-6-oxohexyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060825
5-[[4-[(4-Methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)pyridin-4-yl]-1,3-thiazole-4-carboxamide
CID 71060832

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid?
The IUPAC name of 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid (CID 71060722) is 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid.
What is the SMILES notation for 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid?
The canonical SMILES for 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid is NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccc(CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid?
The InChIKey is ZRNHKCYYWGCQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-19(29)18-22(31-21(25-18)16-10-12-24-13-11-16)26-20(30)15-8-6-14(7-9-15)4-2-1-3-5-17(27)28/h6-13H,1-5H2,(H2,23,29)(H,26,30)(H,27,28).
What are the key properties of 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid?
6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]hexanoic acid is sourced from PubChem (CID 71060722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).