2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine

C42H54N12O5S2 — CID 159453297

About 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine

2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine (PubChem CID 159453297) has the molecular formula C42H54N12O5S2 and a molecular weight of 871.11 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
• PubChem CID: 159453297
• Molecular Formula: C42H54N12O5S2
• Molecular Weight: 871.11 g/mol
• Exact Mass: 870.38
• IUPAC Name: 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
• SMILES: Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4csc(N5CCC(O)CC5)n4)C3)c12.O=C(O)c1csc(N2CCC(O)CC2)n1
• InChI: InChI=1S/C21H26N6O2S.C12H16N4.C9H12N2O3S/c1-14-2-7-25-11-6-22-19(18(14)25)27-8-3-15(12-27)23-20(29)17-13-30-21(24-17)26-9-4-16(28)5-10-26;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;12-6-1-3-11(4-2-6)9-10-7(5-15-9)8(13)14/h2,6-7,11,13,15-16,28H,3-5,8-10,12H2,1H3,(H,23,29);2,4-5,7,10H,3,6,8,13H2,1H3;5-6,12H,1-4H2,(H,13,14)/t15-;10-;/m00./s1
• InChIKey: LTQOKESWUCNHAQ-UAHIAQOSSA-N
• XLogP: 4.05
• TPSA: 206.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.11
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine (CID 159453297) is 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine.

What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine is Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4csc(N5CCC(O)CC5)n4)C3)c12.O=C(O)c1csc(N2CCC(O)CC2)n1.

What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The InChIKey is LTQOKESWUCNHAQ-UAHIAQOSSA-N. The full InChI is InChI=1S/C21H26N6O2S.C12H16N4.C9H12N2O3S/c1-14-2-7-25-11-6-22-19(18(14)25)27-8-3-15(12-27)23-20(29)17-13-30-21(24-17)26-9-4-16(28)5-10-26;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;12-6-1-3-11(4-2-6)9-10-7(5-15-9)8(13)14/h2,6-7,11,13,15-16,28H,3-5,8-10,12H2,1H3,(H,23,29);2,4-5,7,10H,3,6,8,13H2,1H3;5-6,12H,1-4H2,(H,13,14)/t15-;10-;/m00./s1.

What are the key properties of 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine has a molecular weight of 871.11 g/mol, XLogP of 4.05, 7 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine is sourced from PubChem (CID 159453297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).