tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate

C24H29ClN4O3S — CID 143507090

About tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 143507090) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 143507090
• Molecular Formula: C24H29ClN4O3S
• Molecular Weight: 489.04 g/mol
• Exact Mass: 488.16
• IUPAC Name: tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
• SMILES: CC1CCC(C(O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H29ClN4O3S/c1-15-10-11-18(29(15)23(31)32-24(2,3)4)21(30)27-22-26-17(19-12-13-20(25)33-19)14-28(22)16-8-6-5-7-9-16/h5-9,12-15,18,21,30H,10-11H2,1-4H3,(H,26,27)
• InChIKey: BSYBTPFYWWYBMU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.04
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 143507090) is tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(C(O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is BSYBTPFYWWYBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-15-10-11-18(29(15)23(31)32-24(2,3)4)21(30)27-22-26-17(19-12-13-20(25)33-19)14-28(22)16-8-6-5-7-9-16/h5-9,12-15,18,21,30H,10-11H2,1-4H3,(H,26,27).

What are the key properties of tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?

tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 489.04 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143507090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).