N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C25H33FN2O3S — CID 132614129

IUPACN-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C25H33FN2O3S/c1-6-22(24(30)27-25(2,3)4)28(15-18-10-9-12-20(14-18)31-5)23(29)17-32-16-19-11-7-8-13-21(19)26/h7-14,22H,6,15-17H2,1-5H3,(H,27,30)
InChIKeyLFXZTCUFTBMTCC-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.79
Rot. Bonds10

About N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132614129) has the molecular formula C25H33FN2O3S and a molecular weight of 460.62 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132614129
Molecular FormulaC25H33FN2O3S
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC NameN-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C25H33FN2O3S/c1-6-22(24(30)27-25(2,3)4)28(15-18-10-9-12-20(14-18)31-5)23(29)17-32-16-19-11-7-8-13-21(19)26/h7-14,22H,6,15-17H2,1-5H3,(H,27,30)
InChIKeyLFXZTCUFTBMTCC-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132673893
2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719706
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]butanamide
CID 132760854
2-[(3-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132672626
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132715886
N-tert-butyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132610261
(2S)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100604511
(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-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132716009
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132946532

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132614129) is N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1F.
What is the InChIKey of N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is LFXZTCUFTBMTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-6-22(24(30)27-25(2,3)4)28(15-18-10-9-12-20(14-18)31-5)23(29)17-32-16-19-11-7-8-13-21(19)26/h7-14,22H,6,15-17H2,1-5H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 460.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132614129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).