N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide

C25H27FN2O2S — CID 4166505

IUPACN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C25H27FN2O2S/c1-3-13-27(25(30)21-10-7-11-22(26)15-21)18-24(29)28(16-20-8-5-4-6-9-20)17-23-19(2)12-14-31-23/h4-12,14-15H,3,13,16-18H2,1-2H3
InChIKeyNTFADPJQRCXDBM-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.28
Rot. Bonds9

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide (PubChem CID 4166505) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
PubChem CID4166505
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C25H27FN2O2S/c1-3-13-27(25(30)21-10-7-11-22(26)15-21)18-24(29)28(16-20-8-5-4-6-9-20)17-23-19(2)12-14-31-23/h4-12,14-15H,3,13,16-18H2,1-2H3
InChIKeyNTFADPJQRCXDBM-UHFFFAOYSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 3549449
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 4082889
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425
2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644457
2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4098671
4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 3649572
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3284962
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 4606813
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 4608074
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 4106870
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 42776528

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide?
The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide (CID 4166505) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide?
The InChIKey is NTFADPJQRCXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-3-13-27(25(30)21-10-7-11-22(26)15-21)18-24(29)28(16-20-8-5-4-6-9-20)17-23-19(2)12-14-31-23/h4-12,14-15H,3,13,16-18H2,1-2H3.
What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide?
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide has a molecular weight of 438.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide is sourced from PubChem (CID 4166505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).