(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid

C40H38N12O3S2 — CID 158975812

IUPAC(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid
SMILESN[C@H]1CCN(c2nccn3ccnc23)C1.O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C20H18N6OS.C10H13N5.C10H7NO2S/c27-19(16-13-28-20(24-16)14-4-2-1-3-5-14)23-15-6-9-26(12-15)18-17-21-7-10-25(17)11-8-22-18;11-8-1-4-15(7-8)10-9-12-2-5-14(9)6-3-13-10;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,7-8,10-11,13,15H,6,9,12H2,(H,23,27);2-3,5-6,8H,1,4,7,11H2;1-6H,(H,12,13)/t15-;8-;/m00./s1
InChIKeyJOJMTRLMSGNMRA-GTZAHKIISA-N
MW798.96 g/mol
LogP5.64
Rot. Bonds7

About (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid

(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid (PubChem CID 158975812) has the molecular formula C40H38N12O3S2 and a molecular weight of 798.96 g/mol. Its IUPAC name is (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid
PubChem CID158975812
Molecular FormulaC40H38N12O3S2
Molecular Weight798.96 g/mol
Exact Mass798.26
IUPAC Name(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid
SMILESN[C@H]1CCN(c2nccn3ccnc23)C1.O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C20H18N6OS.C10H13N5.C10H7NO2S/c27-19(16-13-28-20(24-16)14-4-2-1-3-5-14)23-15-6-9-26(12-15)18-17-21-7-10-25(17)11-8-22-18;11-8-1-4-15(7-8)10-9-12-2-5-14(9)6-3-13-10;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,7-8,10-11,13,15H,6,9,12H2,(H,23,27);2-3,5-6,8H,1,4,7,11H2;1-6H,(H,12,13)/t15-;8-;/m00./s1
InChIKeyJOJMTRLMSGNMRA-GTZAHKIISA-N
XLogP5.64
TPSA185.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 90192038
N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 90192098
N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 75202958
N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 75203084
2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 157149224
(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid
CID 157455504
N,4-dimethyl-2-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-5-carboxamide;methanamine;methane;4-methyl-2-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-5-carboxylic acid
CID 157502841
Methane;4-methyl-5-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-2-carboxamide;4-methyl-5-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-2-carboxylic acid
CID 157909537
2-phenyl-1,3-thiazole-4-carboxylic acid;2-phenyl-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine
CID 158067169
2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-2-carboxamide;methane;4-methyl-5-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-2-carboxylic acid
CID 158208890
2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
CID 158535654
2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
CID 158902100

Frequently Asked Questions

What is the IUPAC name of (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid (CID 158975812) is (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid is N[C@H]1CCN(c2nccn3ccnc23)C1.O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1.
What is the InChIKey of (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is JOJMTRLMSGNMRA-GTZAHKIISA-N. The full InChI is InChI=1S/C20H18N6OS.C10H13N5.C10H7NO2S/c27-19(16-13-28-20(24-16)14-4-2-1-3-5-14)23-15-6-9-26(12-15)18-17-21-7-10-25(17)11-8-22-18;11-8-1-4-15(7-8)10-9-12-2-5-14(9)6-3-13-10;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,7-8,10-11,13,15H,6,9,12H2,(H,23,27);2-3,5-6,8H,1,4,7,11H2;1-6H,(H,12,13)/t15-;8-;/m00./s1.
What are the key properties of (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid?
(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 798.96 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158975812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).