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

C38H36N14O3S2 — CID 158067169

About 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

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 (PubChem CID 158067169) has the molecular formula C38H36N14O3S2 and a molecular weight of 800.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158067169
• Molecular Formula: C38H36N14O3S2
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.25
• IUPAC Name: 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
• SMILES: N[C@H]1CCN(c2nccn3cnnc23)C1.O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1
• InChI: InChI=1S/C19H17N7OS.C10H7NO2S.C9H12N6/c27-18(15-11-28-19(23-15)13-4-2-1-3-5-13)22-14-6-8-25(10-14)16-17-24-21-12-26(17)9-7-20-16;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h1-5,7,9,11-12,14H,6,8,10H2,(H,22,27);1-6H,(H,12,13);2,4,6-7H,1,3,5,10H2/t14-;;7-/m0.0/s1
• InChIKey: FLJHCKDRQYLFDB-JOCDTGDKSA-N
• XLogP: 4.43
• TPSA: 210.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N[C@H]1CCN(c2nccn3cnnc23)C1.O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1.

What is the InChIKey of 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?

The InChIKey is FLJHCKDRQYLFDB-JOCDTGDKSA-N. The full InChI is InChI=1S/C19H17N7OS.C10H7NO2S.C9H12N6/c27-18(15-11-28-19(23-15)13-4-2-1-3-5-13)22-14-6-8-25(10-14)16-17-24-21-12-26(17)9-7-20-16;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h1-5,7,9,11-12,14H,6,8,10H2,(H,22,27);1-6H,(H,12,13);2,4,6-7H,1,3,5,10H2/t14-;;7-/m0.0/s1.

What are the key properties of 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?

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 has a molecular weight of 800.94 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158067169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).