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

C25H29ClN6O3S2 — CID 118619662

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

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118619662) has the molecular formula C25H29ClN6O3S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118619662
• Molecular Formula: C25H29ClN6O3S2
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.14
• IUPAC Name: 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C25H29ClN6O3S2/c1-2-17-4-3-7-32(17)13-20-22(19-10-16(26)14-36-19)29-25(37-20)30-23(33)18-11-28-21(12-27-18)31-8-5-15(6-9-31)24(34)35/h10-12,14-15,17H,2-9,13H2,1H3,(H,34,35)(H,29,30,33)/t17-/m1/s1
• InChIKey: JOTDSNXJJPPKEQ-QGZVFWFLSA-N
• XLogP: 5.24
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118619662) is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-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-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1.

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

The InChIKey is JOTDSNXJJPPKEQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29ClN6O3S2/c1-2-17-4-3-7-32(17)13-20-22(19-10-16(26)14-36-19)29-25(37-20)30-23(33)18-11-28-21(12-27-18)31-8-5-15(6-9-31)24(34)35/h10-12,14-15,17H,2-9,13H2,1H3,(H,34,35)(H,29,30,33)/t17-/m1/s1.

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

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 561.13 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118619662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).