2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

C21H19N5OS — CID 90192118

IUPAC2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS/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/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27)/t16-/m0/s1
InChIKeyLWFKTXRVZPQPPK-INIZCTEOSA-N
MW389.48 g/mol
LogP3.47
Rot. Bonds4

About 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90192118) has the molecular formula C21H19N5OS and a molecular weight of 389.48 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.

Molecular Properties

Compound Name2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID90192118
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS/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/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27)/t16-/m0/s1
InChIKeyLWFKTXRVZPQPPK-INIZCTEOSA-N
XLogP3.47
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 90192118) is 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
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?
The canonical SMILES for 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is O=C(N[C@H]1CCN(c2nccn3cccc23)C1)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?
The InChIKey is LWFKTXRVZPQPPK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N5OS/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/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27)/t16-/m0/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-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90192118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).