N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide

C19H28FNO3S — CID 47082554

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide
SMILESCC(C)C(OCC1CCCO1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C19H28FNO3S/c1-14(2)18(24-12-16-7-5-10-23-16)19(22)21-9-11-25-13-15-6-3-4-8-17(15)20/h3-4,6,8,14,16,18H,5,7,9-13H2,1-2H3,(H,21,22)
InChIKeyUUWRKVCNJQZHKO-UHFFFAOYSA-N
MW369.50 g/mol
LogP3.40
Rot. Bonds10

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide (PubChem CID 47082554) has the molecular formula C19H28FNO3S and a molecular weight of 369.50 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide
PubChem CID47082554
Molecular FormulaC19H28FNO3S
Molecular Weight369.50 g/mol
Exact Mass369.18
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide
SMILESCC(C)C(OCC1CCCO1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C19H28FNO3S/c1-14(2)18(24-12-16-7-5-10-23-16)19(22)21-9-11-25-13-15-6-3-4-8-17(15)20/h3-4,6,8,14,16,18H,5,7,9-13H2,1-2H3,(H,21,22)
InChIKeyUUWRKVCNJQZHKO-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
CID 52539512
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 132654566
(2S)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methyl-2-[[(2R)-oxolan-2-yl]methoxy]butanehydrazide
CID 95341337
(2R)-N-[(2-ethoxy-4-pyridinyl)methyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
CID 94820589
(2R)-N-[(2R)-1-(2-fluorophenoxy)propan-2-yl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 95154419
(2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
CID 95142078
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
N-(4-fluorophenoxy)-2-(oxolan-2-ylmethoxy)propanamide
CID 126834949
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea
CID 110933179
(2R)-N-(4-amino-3,5-dichlorophenyl)-3-methyl-2-[[(2R)-oxolan-2-yl]methoxy]butanamide
CID 52536429
(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide
CID 120784458

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide (CID 47082554) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide is CC(C)C(OCC1CCCO1)C(=O)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide?
The InChIKey is UUWRKVCNJQZHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3S/c1-14(2)18(24-12-16-7-5-10-23-16)19(22)21-9-11-25-13-15-6-3-4-8-17(15)20/h3-4,6,8,14,16,18H,5,7,9-13H2,1-2H3,(H,21,22).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide has a molecular weight of 369.50 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide is sourced from PubChem (CID 47082554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).