3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide

C25H32ClFN2O3S — CID 4672801

About 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide

3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 4672801) has the molecular formula C25H32ClFN2O3S and a molecular weight of 495.06 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 4672801
• Molecular Formula: C25H32ClFN2O3S
• Molecular Weight: 495.06 g/mol
• Exact Mass: 494.18
• IUPAC Name: 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC1CCCO1)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C25H32ClFN2O3S/c1-18-10-12-33-22(18)15-28(13-19-6-8-20(27)9-7-19)23(30)16-29(14-21-5-4-11-32-21)24(31)25(2,3)17-26/h6-10,12,21H,4-5,11,13-17H2,1-3H3
• InChIKey: GIDPGLBCIKILBW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.06
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide (CID 4672801) is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC1CCCO1)C(=O)C(C)(C)CCl.

What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is GIDPGLBCIKILBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN2O3S/c1-18-10-12-33-22(18)15-28(13-19-6-8-20(27)9-7-19)23(30)16-29(14-21-5-4-11-32-21)24(31)25(2,3)17-26/h6-10,12,21H,4-5,11,13-17H2,1-3H3.

What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 495.06 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 4672801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).