4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

C29H33FN2O2S — CID 5165582

About 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 5165582) has the molecular formula C29H33FN2O2S and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 5165582
• Molecular Formula: C29H33FN2O2S
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1ccc(C(C)(C)C)cc1)C1CC1
• InChI: InChI=1S/C29H33FN2O2S/c1-20-15-16-35-26(20)18-31(17-21-5-11-24(30)12-6-21)27(33)19-32(25-13-14-25)28(34)22-7-9-23(10-8-22)29(2,3)4/h5-12,15-16,25H,13-14,17-19H2,1-4H3
• InChIKey: IVJOWZJSLZBYTJ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 5165582) is 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1ccc(C(C)(C)C)cc1)C1CC1.

What is the InChIKey of 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is IVJOWZJSLZBYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2S/c1-20-15-16-35-26(20)18-31(17-21-5-11-24(30)12-6-21)27(33)19-32(25-13-14-25)28(34)22-7-9-23(10-8-22)29(2,3)4/h5-12,15-16,25H,13-14,17-19H2,1-4H3.

What are the key properties of 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 492.66 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5165582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).