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

C42H42N12O3S2 — CID 160750066

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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1-c1nc(C(=O)N[C@H]2CCN(c3nccn4ccnc34)C2)cs1.Cc1ccccc1-c1nc(C(=O)O)cs1.N[C@H]1CCN(c2nccn3ccnc23)C1
InChIInChI=1S/C21H20N6OS.C11H9NO2S.C10H13N5/c1-14-4-2-3-5-16(14)21-25-17(13-29-21)20(28)24-15-6-9-27(12-15)19-18-22-7-10-26(18)11-8-23-19;1-7-4-2-3-5-8(7)10-12-9(6-15-10)11(13)14;11-8-1-4-15(7-8)10-9-12-2-5-14(9)6-3-13-10/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,24,28);2-6H,1H3,(H,13,14);2-3,5-6,8H,1,4,7,11H2/t15-;;8-/m0.0/s1
InChIKeyRWRSIOSCZKWHEN-MHZAIJQYSA-N
MW827.01 g/mol
LogP6.25
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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 160750066) has the molecular formula C42H42N12O3S2 and a molecular weight of 827.01 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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID160750066
Molecular FormulaC42H42N12O3S2
Molecular Weight827.01 g/mol
Exact Mass826.29
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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1-c1nc(C(=O)N[C@H]2CCN(c3nccn4ccnc34)C2)cs1.Cc1ccccc1-c1nc(C(=O)O)cs1.N[C@H]1CCN(c2nccn3ccnc23)C1
InChIInChI=1S/C21H20N6OS.C11H9NO2S.C10H13N5/c1-14-4-2-3-5-16(14)21-25-17(13-29-21)20(28)24-15-6-9-27(12-15)19-18-22-7-10-26(18)11-8-23-19;1-7-4-2-3-5-8(7)10-12-9(6-15-10)11(13)14;11-8-1-4-15(7-8)10-9-12-2-5-14(9)6-3-13-10/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,24,28);2-6H,1H3,(H,13,14);2-3,5-6,8H,1,4,7,11H2/t15-;;8-/m0.0/s1
InChIKeyRWRSIOSCZKWHEN-MHZAIJQYSA-N
XLogP6.25
TPSA185.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.01
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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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
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-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
(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
(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-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid
CID 159280511

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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid (CID 160750066) 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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid is Cc1ccccc1-c1nc(C(=O)N[C@H]2CCN(c3nccn4ccnc34)C2)cs1.Cc1ccccc1-c1nc(C(=O)O)cs1.N[C@H]1CCN(c2nccn3ccnc23)C1.
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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is RWRSIOSCZKWHEN-MHZAIJQYSA-N. The full InChI is InChI=1S/C21H20N6OS.C11H9NO2S.C10H13N5/c1-14-4-2-3-5-16(14)21-25-17(13-29-21)20(28)24-15-6-9-27(12-15)19-18-22-7-10-26(18)11-8-23-19;1-7-4-2-3-5-8(7)10-12-9(6-15-10)11(13)14;11-8-1-4-15(7-8)10-9-12-2-5-14(9)6-3-13-10/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,24,28);2-6H,1H3,(H,13,14);2-3,5-6,8H,1,4,7,11H2/t15-;;8-/m0.0/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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 827.01 g/mol, XLogP of 6.25, 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-(2-methylphenyl)-1,3-thiazole-4-carboxamide;2-(2-methylphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 160750066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).