N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide

C17H18F2N2OS — CID 94817882

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESC[C@H](NC(=O)CCSCc1ccccn1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2OS/c1-12(13-5-6-15(18)16(19)10-13)21-17(22)7-9-23-11-14-4-2-3-8-20-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyRPLYNPPPPIHKID-LBPRGKRZSA-N
MW336.41 g/mol
LogP3.86
Rot. Bonds7

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide (PubChem CID 94817882) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
PubChem CID94817882
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESC[C@H](NC(=O)CCSCc1ccccn1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2OS/c1-12(13-5-6-15(18)16(19)10-13)21-17(22)7-9-23-11-14-4-2-3-8-20-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyRPLYNPPPPIHKID-LBPRGKRZSA-N
XLogP3.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980085
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980499
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-pyridin-2-ylacetamide
CID 56704438
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
CID 43697347
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 120831636
N-[(1R)-1-phenylethyl]-3-pyridin-2-ylsulfanylpropanamide
CID 95139924
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
2-(pyridin-2-ylmethylsulfanyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55825302
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide (CID 94817882) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide is C[C@H](NC(=O)CCSCc1ccccn1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The InChIKey is RPLYNPPPPIHKID-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-12(13-5-6-15(18)16(19)10-13)21-17(22)7-9-23-11-14-4-2-3-8-20-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide has a molecular weight of 336.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide is sourced from PubChem (CID 94817882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).