2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate

C23H29ClN6O7S2 — CID 10483738

About 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate

2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate (PubChem CID 10483738) has the molecular formula C23H29ClN6O7S2 and a molecular weight of 601.11 g/mol. Its IUPAC name is 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate
• PubChem CID: 10483738
• Molecular Formula: C23H29ClN6O7S2
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.12
• IUPAC Name: 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate
• SMILES: CC(C)N1CCC(NC(=O)c2cc(C(=O)NCCOS(=O)(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1
• InChI: InChI=1S/C23H29ClN6O7S2/c1-14(2)29-8-5-15(6-9-29)26-22(31)17-12-18(23(32)25-7-10-36-39(33,34)35)30(27-17)13-16-11-19(37-28-16)20-3-4-21(24)38-20/h3-4,11-12,14-15H,5-10,13H2,1-2H3,(H,25,32)(H,26,31)(H,33,34,35)
• InChIKey: AVAGFHKMVTVWEF-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 168.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.11
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate?

The IUPAC name of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate (CID 10483738) is 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate.

What is the SMILES notation for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate?

The canonical SMILES for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate is CC(C)N1CCC(NC(=O)c2cc(C(=O)NCCOS(=O)(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1.

What is the InChIKey of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate?

The InChIKey is AVAGFHKMVTVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O7S2/c1-14(2)29-8-5-15(6-9-29)26-22(31)17-12-18(23(32)25-7-10-36-39(33,34)35)30(27-17)13-16-11-19(37-28-16)20-3-4-21(24)38-20/h3-4,11-12,14-15H,5-10,13H2,1-2H3,(H,25,32)(H,26,31)(H,33,34,35).

What are the key properties of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate?

2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate has a molecular weight of 601.11 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate is sourced from PubChem (CID 10483738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).