1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride

C31H38ClN5O4S — CID 162003768

About 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride

1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 162003768) has the molecular formula C31H38ClN5O4S and a molecular weight of 612.20 g/mol. Its IUPAC name is 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 162003768
• Molecular Formula: C31H38ClN5O4S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.23
• IUPAC Name: 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: CCC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc2c(c1)CCO2.Cl
• InChI: InChI=1S/C31H37N5O4S.ClH/c1-2-4-23-5-3-11-36(23)19-27-30(22-6-7-26-21(15-22)10-14-40-26)34-29(41-27)16-25(37)24-17-33-28(18-32-24)35-12-8-20(9-13-35)31(38)39;/h6-7,15,17-18,20,23H,2-5,8-14,16,19H2,1H3,(H,38,39);1H/t23-;/m1./s1
• InChIKey: BNCPLXWKKWFHDO-GNAFDRTKSA-N
• XLogP: 5.45
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride (CID 162003768) is 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride is CCC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc2c(c1)CCO2.Cl.

What is the InChIKey of 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride?

The InChIKey is BNCPLXWKKWFHDO-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H37N5O4S.ClH/c1-2-4-23-5-3-11-36(23)19-27-30(22-6-7-26-21(15-22)10-14-40-26)34-29(41-27)16-25(37)24-17-33-28(18-32-24)35-12-8-20(9-13-35)31(38)39;/h6-7,15,17-18,20,23H,2-5,8-14,16,19H2,1H3,(H,38,39);1H/t23-;/m1./s1.

What are the key properties of 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride?

1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 612.20 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 162003768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).