2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

C20H20N4O3S — CID 95812944

IUPAC2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
SMILESCOCC(=O)N1CC[C@@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1
InChIInChI=1S/C20H20N4O3S/c1-27-12-18(25)24-8-6-13(11-24)17-10-15(14-4-2-3-5-16(14)22-17)19(26)23-20-21-7-9-28-20/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H,21,23,26)/t13-/m1/s1
InChIKeyJDVRSOCLPNTHKW-CYBMUJFWSA-N
MW396.47 g/mol
LogP2.91
Rot. Bonds5

About 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (PubChem CID 95812944) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
PubChem CID95812944
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
SMILESCOCC(=O)N1CC[C@@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1
InChIInChI=1S/C20H20N4O3S/c1-27-12-18(25)24-8-6-13(11-24)17-10-15(14-4-2-3-5-16(14)22-17)19(26)23-20-21-7-9-28-20/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H,21,23,26)/t13-/m1/s1
InChIKeyJDVRSOCLPNTHKW-CYBMUJFWSA-N
XLogP2.91
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92636722
2-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92637041
2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92638791
2-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 110253812
2-[1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 110251586
2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92638579
2-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92639289
2-[(2R)-4-(2-pyrazol-1-ylacetyl)morpholin-2-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92638980
2-[(2R)-4-cycloheptylmorpholin-2-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92637050
2-[(2R)-4-[2-(dimethylamino)-2-oxoethyl]morpholin-2-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92638362
2-[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636929
N-(2-methoxyethyl)-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92638776

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (CID 95812944) is 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is COCC(=O)N1CC[C@@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1.
What is the InChIKey of 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is JDVRSOCLPNTHKW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-12-18(25)24-8-6-13(11-24)17-10-15(14-4-2-3-5-16(14)22-17)19(26)23-20-21-7-9-28-20/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H,21,23,26)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 95812944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).