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

C25H32ClN7O3S2 — CID 167112430

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

3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 167112430) has the molecular formula C25H32ClN7O3S2 and a molecular weight of 578.16 g/mol. Its IUPAC name is 3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 167112430
• Molecular Formula: C25H32ClN7O3S2
• Molecular Weight: 578.16 g/mol
• Exact Mass: 577.17
• IUPAC Name: 3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C25H32ClN7O3S2/c1-16-3-2-5-33(16)14-20-23(19-11-17(26)15-37-19)29-25(38-20)30-24(36)18-12-28-21(13-27-18)32-9-7-31(8-10-32)6-4-22(34)35/h11-13,15-16,24,36H,2-10,14H2,1H3,(H,29,30)(H,34,35)/t16-,24?/m1/s1
• InChIKey: AFWVHMUGSKDJOT-YAOANENCSA-N
• XLogP: 4.00
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.16
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 167112430) is 3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(NC(O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1.

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

The InChIKey is AFWVHMUGSKDJOT-YAOANENCSA-N. The full InChI is InChI=1S/C25H32ClN7O3S2/c1-16-3-2-5-33(16)14-20-23(19-11-17(26)15-37-19)29-25(38-20)30-24(36)18-12-28-21(13-27-18)32-9-7-31(8-10-32)6-4-22(34)35/h11-13,15-16,24,36H,2-10,14H2,1H3,(H,29,30)(H,34,35)/t16-,24?/m1/s1.

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

3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 578.16 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 167112430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).