(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide

C20H24F2N2O2S — CID 9055729

IUPAC(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc(F)c(F)c1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24F2N2O2S/c1-11(27-15-2-3-16(21)17(22)7-15)18(25)23-19(26)24-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H2,23,24,25,26)/t11-,12?,13?,14?,20?/m1/s1
InChIKeyZNTLCFFTXHUMGU-JIEKGTPASA-N
MW394.49 g/mol
LogP4.24
Rot. Bonds4

About (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide

(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide (PubChem CID 9055729) has the molecular formula C20H24F2N2O2S and a molecular weight of 394.49 g/mol. Its IUPAC name is (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
PubChem CID9055729
Molecular FormulaC20H24F2N2O2S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc(F)c(F)c1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24F2N2O2S/c1-11(27-15-2-3-16(21)17(22)7-15)18(25)23-19(26)24-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H2,23,24,25,26)/t11-,12?,13?,14?,20?/m1/s1
InChIKeyZNTLCFFTXHUMGU-JIEKGTPASA-N
XLogP4.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(1-adamantyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055668
(2S)-N-(1-adamantyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 7816486
(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide
CID 31587532
N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43027459
(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 39795457
2-(3,4-difluorophenyl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24651837
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
N-(1-adamantylcarbamoyl)-2-(3,4-difluoroanilino)acetamide
CID 112799804
N-(1-adamantylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112771192
(2S)-N-(4-acetamidophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055622
2-(3,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47114263
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
CID 39806627

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide (CID 9055729) is (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide is C[C@@H](Sc1ccc(F)c(F)c1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
The InChIKey is ZNTLCFFTXHUMGU-JIEKGTPASA-N. The full InChI is InChI=1S/C20H24F2N2O2S/c1-11(27-15-2-3-16(21)17(22)7-15)18(25)23-19(26)24-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H2,23,24,25,26)/t11-,12?,13?,14?,20?/m1/s1.
What are the key properties of (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide has a molecular weight of 394.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 9055729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).