2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide

C21H27NO3S — CID 132656144

IUPAC2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)SCc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C21H27NO3S/c1-15(2)25-19-11-10-18(12-20(19)24-4)13-22-21(23)16(3)26-14-17-8-6-5-7-9-17/h5-12,15-16H,13-14H2,1-4H3,(H,22,23)
InChIKeyWIDIMGWAMNCALC-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.42
Rot. Bonds9

About 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide

2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide (PubChem CID 132656144) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
PubChem CID132656144
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)SCc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C21H27NO3S/c1-15(2)25-19-11-10-18(12-20(19)24-4)13-22-21(23)16(3)26-14-17-8-6-5-7-9-17/h5-12,15-16H,13-14H2,1-4H3,(H,22,23)
InChIKeyWIDIMGWAMNCALC-UHFFFAOYSA-N
XLogP4.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 51087014
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenoxypropanamide
CID 132652449
2-(2-ethylphenoxy)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46763837
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51333903
2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide
CID 49336481
(2S)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 94016454
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 28611814
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 17435752
(2S)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-naphthalen-1-yloxybutanamide
CID 94019866
(2R)-2-(3-chlorophenoxy)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 93487462

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide (CID 132656144) is 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide is COc1cc(CNC(=O)C(C)SCc2ccccc2)ccc1OC(C)C.
What is the InChIKey of 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The InChIKey is WIDIMGWAMNCALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-15(2)25-19-11-10-18(12-20(19)24-4)13-22-21(23)16(3)26-14-17-8-6-5-7-9-17/h5-12,15-16H,13-14H2,1-4H3,(H,22,23).
What are the key properties of 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide has a molecular weight of 373.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide is sourced from PubChem (CID 132656144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).