2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C25H27ClFN3O3S — CID 5001282

IUPAC2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClFN3O3S/c1-33-14-3-13-29(25(32)28-22-11-7-20(26)8-12-22)18-24(31)30(17-23-4-2-15-34-23)16-19-5-9-21(27)10-6-19/h2,4-12,15H,3,13-14,16-18H2,1H3,(H,28,32)
InChIKeyPGKKSTVHHRXKJB-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.64
Rot. Bonds11

About 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5001282) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID5001282
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC Name2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClFN3O3S/c1-33-14-3-13-29(25(32)28-22-11-7-20(26)8-12-22)18-24(31)30(17-23-4-2-15-34-23)16-19-5-9-21(27)10-6-19/h2,4-12,15H,3,13-14,16-18H2,1H3,(H,28,32)
InChIKeyPGKKSTVHHRXKJB-UHFFFAOYSA-N
XLogP5.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164570
2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4055377
2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4153171
2-[acetyl(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42665019
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4205844
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 4109622
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4526852
2-[(3-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4172186
2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4214587
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 4517686
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide
CID 4245895
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126758

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 5001282) is 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is PGKKSTVHHRXKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-33-14-3-13-29(25(32)28-22-11-7-20(26)8-12-22)18-24(31)30(17-23-4-2-15-34-23)16-19-5-9-21(27)10-6-19/h2,4-12,15H,3,13-14,16-18H2,1H3,(H,28,32).
What are the key properties of 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 504.03 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5001282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).