N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C25H31FN2O3S — CID 132613820

IUPACN-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CSCc2ccccc2F)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H31FN2O3S/c1-18(25(30)27-21-8-4-5-9-21)28(15-19-11-13-22(31-2)14-12-19)24(29)17-32-16-20-7-3-6-10-23(20)26/h3,6-7,10-14,18,21H,4-5,8-9,15-17H2,1-2H3,(H,27,30)
InChIKeyJICKDJFMCXDDMB-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.54
Rot. Bonds10

About N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132613820) has the molecular formula C25H31FN2O3S and a molecular weight of 458.60 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132613820
Molecular FormulaC25H31FN2O3S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC NameN-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CSCc2ccccc2F)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H31FN2O3S/c1-18(25(30)27-21-8-4-5-9-21)28(15-19-11-13-22(31-2)14-12-19)24(29)17-32-16-20-7-3-6-10-23(20)26/h3,6-7,10-14,18,21H,4-5,8-9,15-17H2,1-2H3,(H,27,30)
InChIKeyJICKDJFMCXDDMB-UHFFFAOYSA-N
XLogP4.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617889
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 133175551
2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132610381
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132616083
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100516189
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100568776
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132612351

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132613820) is N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CSCc2ccccc2F)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is JICKDJFMCXDDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3S/c1-18(25(30)27-21-8-4-5-9-21)28(15-19-11-13-22(31-2)14-12-19)24(29)17-32-16-20-7-3-6-10-23(20)26/h3,6-7,10-14,18,21H,4-5,8-9,15-17H2,1-2H3,(H,27,30).
What are the key properties of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 458.60 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132613820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).