2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide

C23H29BrN2O3S — CID 132618451

IUPAC2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C23H29BrN2O3S/c1-4-13-25-23(28)17(2)26(14-18-5-9-20(24)10-6-18)22(27)16-30-15-19-7-11-21(29-3)12-8-19/h5-12,17H,4,13-16H2,1-3H3,(H,25,28)
InChIKeyWODICOHNUZGRQW-UHFFFAOYSA-N
MW493.47 g/mol
LogP4.63
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide

2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (PubChem CID 132618451) has the molecular formula C23H29BrN2O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
PubChem CID132618451
Molecular FormulaC23H29BrN2O3S
Molecular Weight493.47 g/mol
Exact Mass492.11
IUPAC Name2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C23H29BrN2O3S/c1-4-13-25-23(28)17(2)26(14-18-5-9-20(24)10-6-18)22(27)16-30-15-19-7-11-21(29-3)12-8-19/h5-12,17H,4,13-16H2,1-3H3,(H,25,28)
InChIKeyWODICOHNUZGRQW-UHFFFAOYSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132616673
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132674687
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613268
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610445
2-[(4-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132675771
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100516859
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132727478
2-[(3-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133151768
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731615
2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530079
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132616961

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (CID 132618451) is 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The InChIKey is WODICOHNUZGRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3S/c1-4-13-25-23(28)17(2)26(14-18-5-9-20(24)10-6-18)22(27)16-30-15-19-7-11-21(29-3)12-8-19/h5-12,17H,4,13-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide has a molecular weight of 493.47 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132618451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).