N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C24H30Cl2N2O3S — CID 132946532

IUPACN-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H30Cl2N2O3S/c1-16(23(30)27-24(2,3)4)28(13-17-7-6-8-20(11-17)31-5)22(29)15-32-14-18-9-10-19(25)12-21(18)26/h6-12,16H,13-15H2,1-5H3,(H,27,30)
InChIKeyOOPIINIJQURVNO-UHFFFAOYSA-N
MW497.49 g/mol
LogP5.57
Rot. Bonds9

About N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132946532) has the molecular formula C24H30Cl2N2O3S and a molecular weight of 497.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132946532
Molecular FormulaC24H30Cl2N2O3S
Molecular Weight497.49 g/mol
Exact Mass496.14
IUPAC NameN-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H30Cl2N2O3S/c1-16(23(30)27-24(2,3)4)28(13-17-7-6-8-20(11-17)31-5)22(29)15-32-14-18-9-10-19(25)12-21(18)26/h6-12,16H,13-15H2,1-5H3,(H,27,30)
InChIKeyOOPIINIJQURVNO-UHFFFAOYSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132675457
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133220793
N-tert-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132708561
N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132715886
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132666445
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677472
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133227452
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132721748
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
(2S)-N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593669
N-tert-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132711801

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132946532) is N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is OOPIINIJQURVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3S/c1-16(23(30)27-24(2,3)4)28(13-17-7-6-8-20(11-17)31-5)22(29)15-32-14-18-9-10-19(25)12-21(18)26/h6-12,16H,13-15H2,1-5H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 497.49 g/mol, XLogP of 5.57, 9 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-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132946532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).