N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide

C23H29FN2O3S — CID 132669600

IUPACN-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C23H29FN2O3S/c1-4-21(23(28)25-5-2)26(14-17-6-10-19(24)11-7-17)22(27)16-30-15-18-8-12-20(29-3)13-9-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyGGNIQDMRLVLGGZ-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.01
Rot. Bonds11

About N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide

N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132669600) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID132669600
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC NameN-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C23H29FN2O3S/c1-4-21(23(28)25-5-2)26(14-17-6-10-19(24)11-7-17)22(27)16-30-15-18-8-12-20(29-3)13-9-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyGGNIQDMRLVLGGZ-UHFFFAOYSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132673242
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557337
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613268
2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132943352
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132661305
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100684135
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669048
(2R)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501406
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719708
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944535
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132662707
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 132617047

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132669600) is N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is GGNIQDMRLVLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-4-21(23(28)25-5-2)26(14-17-6-10-19(24)11-7-17)22(27)16-30-15-18-8-12-20(29-3)13-9-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28).
What are the key properties of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide?
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 432.56 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132669600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).