1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C25H31ClN6O3S2 — CID 126550180

About 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 126550180) has the molecular formula C25H31ClN6O3S2 and a molecular weight of 563.15 g/mol. Its IUPAC name is 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 126550180
• Molecular Formula: C25H31ClN6O3S2
• Molecular Weight: 563.15 g/mol
• Exact Mass: 562.16
• IUPAC Name: 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC1(C)CCCN1Cc1sc(NC(O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C25H31ClN6O3S2/c1-25(2)6-3-7-32(25)13-19-21(18-10-16(26)14-36-18)29-24(37-19)30-22(33)17-11-28-20(12-27-17)31-8-4-15(5-9-31)23(34)35/h10-12,14-15,22,33H,3-9,13H2,1-2H3,(H,29,30)(H,34,35)
• InChIKey: KFYYAMYJLSFMPK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.15
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 126550180) is 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC1(C)CCCN1Cc1sc(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-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is KFYYAMYJLSFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3S2/c1-25(2)6-3-7-32(25)13-19-21(18-10-16(26)14-36-18)29-24(37-19)30-22(33)17-11-28-20(12-27-17)31-8-4-15(5-9-31)23(34)35/h10-12,14-15,22,33H,3-9,13H2,1-2H3,(H,29,30)(H,34,35).

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

1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 563.15 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[4-(4-chlorothiophen-2-yl)-5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126550180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).