1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H36ClN5O3S — CID 158686931

About 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 158686931) has the molecular formula C29H36ClN5O3S and a molecular weight of 570.16 g/mol. Its IUPAC name is 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 158686931
• Molecular Formula: C29H36ClN5O3S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCCN(CCC)Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(Cl)c(C)c1
• InChI: InChI=1S/C29H36ClN5O3S/c1-4-10-34(11-5-2)18-25-28(21-6-7-22(30)19(3)14-21)33-27(39-25)15-24(36)23-16-32-26(17-31-23)35-12-8-20(9-13-35)29(37)38/h6-7,14,16-17,20H,4-5,8-13,15,18H2,1-3H3,(H,37,38)
• InChIKey: RBDIOWYZSNLAHU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 158686931) is 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCCN(CCC)Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(Cl)c(C)c1.

What is the InChIKey of 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is RBDIOWYZSNLAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3S/c1-4-10-34(11-5-2)18-25-28(21-6-7-22(30)19(3)14-21)33-27(39-25)15-24(36)23-16-32-26(17-31-23)35-12-8-20(9-13-35)29(37)38/h6-7,14,16-17,20H,4-5,8-13,15,18H2,1-3H3,(H,37,38).

What are the key properties of 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 570.16 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-(4-chloro-3-methylphenyl)-5-[(dipropylamino)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158686931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).