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

C42H40N10O3S2 — CID 158902100

IUPAC2-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
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS.C11H14N4.C10H7NO2S/c27-20(17-14-28-21(24-17)15-5-2-1-3-6-15)23-16-8-11-26(13-16)19-18-7-4-10-25(18)12-9-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,12,13)/t16-;9-;/m00./s1
InChIKeyJFOPOASRYQTIAA-GBNWXFTMSA-N
MW796.98 g/mol
LogP6.85
Rot. Bonds7

About 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

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 (PubChem CID 158902100) has the molecular formula C42H40N10O3S2 and a molecular weight of 796.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158902100
Molecular FormulaC42H40N10O3S2
Molecular Weight796.98 g/mol
Exact Mass796.27
IUPAC Name2-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
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS.C11H14N4.C10H7NO2S/c27-20(17-14-28-21(24-17)15-5-2-1-3-6-15)23-16-8-11-26(13-16)19-18-7-4-10-25(18)12-9-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,12,13)/t16-;9-;/m00./s1
InChIKeyJFOPOASRYQTIAA-GBNWXFTMSA-N
XLogP6.85
TPSA159.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 90192079
2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 90192082
N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 75203346
2-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 90192059
N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 90192076
2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 90192118
2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 75202835
2-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 75202836
(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine
CID 159868540
methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine
CID 162192610
2-phenyl-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 75202833
2-(2-methylphenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 75203083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is JFOPOASRYQTIAA-GBNWXFTMSA-N. The full InChI is InChI=1S/C21H19N5OS.C11H14N4.C10H7NO2S/c27-20(17-14-28-21(24-17)15-5-2-1-3-6-15)23-16-8-11-26(13-16)19-18-7-4-10-25(18)12-9-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,12,13)/t16-;9-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 796.98 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158902100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).