1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid

C20H18N4O3S — CID 122479789

IUPAC1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C20H18N4O3S/c25-18(24-11-3-4-16(24)19(26)27)14-8-6-13(7-9-14)15-12-28-20(22-15)23-17-5-1-2-10-21-17/h1-2,5-10,12,16H,3-4,11H2,(H,26,27)(H,21,22,23)
InChIKeyPMGUPKITTRYUQI-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid

1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 122479789) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID122479789
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C20H18N4O3S/c25-18(24-11-3-4-16(24)19(26)27)14-8-6-13(7-9-14)15-12-28-20(22-15)23-17-5-1-2-10-21-17/h1-2,5-10,12,16H,3-4,11H2,(H,26,27)(H,21,22,23)
InChIKeyPMGUPKITTRYUQI-UHFFFAOYSA-N
XLogP3.64
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110270541
(2S)-1-[4-(pyridin-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125147794
2-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]acetamide
CID 110270492
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]piperidine-2-carboxylic acid
CID 122142819
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2R)-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78920096
(2S)-1-(furan-2-carbonyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55937479
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 166210293
N-methyl-2-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]acetamide
CID 175655316
N-pyridin-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 122499786

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid (CID 122479789) is 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc(-c2csc(Nc3ccccn3)n2)cc1.
What is the InChIKey of 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PMGUPKITTRYUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-18(24-11-3-4-16(24)19(26)27)14-8-6-13(7-9-14)15-12-28-20(22-15)23-17-5-1-2-10-21-17/h1-2,5-10,12,16H,3-4,11H2,(H,26,27)(H,21,22,23).
What are the key properties of 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122479789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).