2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one

C16H21N5OS — CID 95823746

About 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 95823746) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 95823746
• Molecular Formula: C16H21N5OS
• Molecular Weight: 331.45 g/mol
• Exact Mass: 331.15
• IUPAC Name: 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCC[C@H](c2csc(Nc3cnccn3)n2)C1
• InChI: InChI=1S/C16H21N5OS/c1-11(2)15(22)21-7-3-4-12(9-21)13-10-23-16(19-13)20-14-8-17-5-6-18-14/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,18,19,20)/t12-/m0/s1
• InChIKey: BTFVGNZMVPHMAO-LBPRGKRZSA-N
• XLogP: 3.04
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.45
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one (CID 95823746) is 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC[C@H](c2csc(Nc3cnccn3)n2)C1.

What is the InChIKey of 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one?

The InChIKey is BTFVGNZMVPHMAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11(2)15(22)21-7-3-4-12(9-21)13-10-23-16(19-13)20-14-8-17-5-6-18-14/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,18,19,20)/t12-/m0/s1.

What are the key properties of 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one?

2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 331.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95823746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).