N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide

C26H36FN3O2S — CID 3602084

IUPACN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESCCCCC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C
InChIInChI=1S/C26H36FN3O2S/c1-3-4-7-25(31)29(16-15-28-13-5-6-14-28)20-26(32)30(19-24-21(2)12-17-33-24)18-22-8-10-23(27)11-9-22/h8-12,17H,3-7,13-16,18-20H2,1-2H3
InChIKeyRVBIJBHQIRFKQU-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.84
Rot. Bonds12

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide (PubChem CID 3602084) has the molecular formula C26H36FN3O2S and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
PubChem CID3602084
Molecular FormulaC26H36FN3O2S
Molecular Weight473.66 g/mol
Exact Mass473.25
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESCCCCC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C
InChIInChI=1S/C26H36FN3O2S/c1-3-4-7-25(31)29(16-15-28-13-5-6-14-28)20-26(32)30(19-24-21(2)12-17-33-24)18-22-8-10-23(27)11-9-22/h8-12,17H,3-7,13-16,18-20H2,1-2H3
InChIKeyRVBIJBHQIRFKQU-UHFFFAOYSA-N
XLogP4.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4670443
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031173
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031170
2-[ethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3649853
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide
CID 24717931
2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031164
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]nonanamide
CID 4690899
4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 1028604
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 3586121
2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644659
4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 3649572
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5077236

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide (CID 3602084) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide is CCCCC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The InChIKey is RVBIJBHQIRFKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O2S/c1-3-4-7-25(31)29(16-15-28-13-5-6-14-28)20-26(32)30(19-24-21(2)12-17-33-24)18-22-8-10-23(27)11-9-22/h8-12,17H,3-7,13-16,18-20H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide has a molecular weight of 473.66 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide is sourced from PubChem (CID 3602084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).