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

C24H27ClN6O3S2 — CID 118619645

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

1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118619645) has the molecular formula C24H27ClN6O3S2 and a molecular weight of 547.11 g/mol. Its IUPAC name is 1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118619645
• Molecular Formula: C24H27ClN6O3S2
• Molecular Weight: 547.11 g/mol
• Exact Mass: 546.13
• IUPAC Name: 1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1csc(Cl)c1
• InChI: InChI=1S/C24H27ClN6O3S2/c1-14-3-2-6-31(14)12-18-21(16-9-19(25)35-13-16)28-24(36-18)29-22(32)17-10-27-20(11-26-17)30-7-4-15(5-8-30)23(33)34/h9-11,13-15H,2-8,12H2,1H3,(H,33,34)(H,28,29,32)/t14-/m1/s1
• InChIKey: QZUSPTZNJOLDAD-CQSZACIVSA-N
• XLogP: 4.85
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.11
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118619645) is 1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1csc(Cl)c1.

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

The InChIKey is QZUSPTZNJOLDAD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27ClN6O3S2/c1-14-3-2-6-31(14)12-18-21(16-9-19(25)35-13-16)28-24(36-18)29-22(32)17-10-27-20(11-26-17)30-7-4-15(5-8-30)23(33)34/h9-11,13-15H,2-8,12H2,1H3,(H,33,34)(H,28,29,32)/t14-/m1/s1.

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

1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 547.11 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118619645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).