2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

C24H28ClN7O3S2 — CID 129016640

About 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 129016640) has the molecular formula C24H28ClN7O3S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
• PubChem CID: 129016640
• Molecular Formula: C24H28ClN7O3S2
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.14
• IUPAC Name: 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)nc1-c1csc(Cl)c1
• InChI: InChI=1S/C24H28ClN7O3S2/c1-15-3-2-4-32(15)12-18-22(16-9-19(25)36-14-16)28-24(37-18)29-23(35)17-10-27-20(11-26-17)31-7-5-30(6-8-31)13-21(33)34/h9-11,14-15H,2-8,12-13H2,1H3,(H,33,34)(H,28,29,35)/t15-/m1/s1
• InChIKey: YSEDDRIKOCOHQQ-OAHLLOKOSA-N
• XLogP: 3.76
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (CID 129016640) is 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)nc1-c1csc(Cl)c1.

What is the InChIKey of 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

The InChIKey is YSEDDRIKOCOHQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28ClN7O3S2/c1-15-3-2-4-32(15)12-18-22(16-9-19(25)36-14-16)28-24(37-18)29-23(35)17-10-27-20(11-26-17)31-7-5-30(6-8-31)13-21(33)34/h9-11,14-15H,2-8,12-13H2,1H3,(H,33,34)(H,28,29,35)/t15-/m1/s1.

What are the key properties of 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 562.12 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 129016640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).