N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C30H36FN3O2S — CID 58111873

About N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 58111873) has the molecular formula C30H36FN3O2S and a molecular weight of 521.70 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
• PubChem CID: 58111873
• Molecular Formula: C30H36FN3O2S
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
• SMILES: CCC(C)C(=O)NC(C(=O)N1CCCC1c1nc2cccc(-c3ccc(F)cc3)c2s1)C1CCCCC1
• InChI: InChI=1S/C30H36FN3O2S/c1-3-19(2)28(35)33-26(21-9-5-4-6-10-21)30(36)34-18-8-13-25(34)29-32-24-12-7-11-23(27(24)37-29)20-14-16-22(31)17-15-20/h7,11-12,14-17,19,21,25-26H,3-6,8-10,13,18H2,1-2H3,(H,33,35)
• InChIKey: UKJDSXIBFMUHEN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 58111873) is N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1nc2cccc(-c3ccc(F)cc3)c2s1)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

The InChIKey is UKJDSXIBFMUHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2S/c1-3-19(2)28(35)33-26(21-9-5-4-6-10-21)30(36)34-18-8-13-25(34)29-32-24-12-7-11-23(27(24)37-29)20-14-16-22(31)17-15-20/h7,11-12,14-17,19,21,25-26H,3-6,8-10,13,18H2,1-2H3,(H,33,35).

What are the key properties of N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 521.70 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58111873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).