N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide

C21H27NO3S — CID 9437337

IUPACN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
SMILESCCOc1ccc([C@H](C)NC(=O)CCSc2ccccc2)cc1OCC
InChIInChI=1S/C21H27NO3S/c1-4-24-19-12-11-17(15-20(19)25-5-2)16(3)22-21(23)13-14-26-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyNEELLKINBUAXCL-INIZCTEOSA-N
MW373.52 g/mol
LogP4.84
Rot. Bonds10

About N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide (PubChem CID 9437337) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
PubChem CID9437337
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
SMILESCCOc1ccc([C@H](C)NC(=O)CCSc2ccccc2)cc1OCC
InChIInChI=1S/C21H27NO3S/c1-4-24-19-12-11-17(15-20(19)25-5-2)16(3)22-21(23)13-14-26-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyNEELLKINBUAXCL-INIZCTEOSA-N
XLogP4.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide
CID 9092058
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
4-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119267799
N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55787245
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119682959
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-phenylsulfanylpropanamide
CID 133191909
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide
CID 119683000
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 99950807

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide (CID 9437337) is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide is CCOc1ccc([C@H](C)NC(=O)CCSc2ccccc2)cc1OCC.
What is the InChIKey of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
The InChIKey is NEELLKINBUAXCL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-4-24-19-12-11-17(15-20(19)25-5-2)16(3)22-21(23)13-14-26-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide has a molecular weight of 373.52 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 9437337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).