N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide

C20H20FNO2S — CID 166360544

IUPACN-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CSc1cccc(F)c1)C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C20H20FNO2S/c1-20(24,11-25-14-7-4-6-13(21)10-14)19(23)22-18-16-9-12-5-2-3-8-15(12)17(16)18/h2-8,10,16-18,24H,9,11H2,1H3,(H,22,23)/t16-,17+,18+,20?/m0/s1
InChIKeyQKXJXTNJYBYCNY-XMIICXPASA-N
MW357.45 g/mol
LogP3.12
Rot. Bonds5

About N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide

N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide (PubChem CID 166360544) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
PubChem CID166360544
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC NameN-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CSc1cccc(F)c1)C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C20H20FNO2S/c1-20(24,11-25-14-7-4-6-13(21)10-14)19(23)22-18-16-9-12-5-2-3-8-15(12)17(16)18/h2-8,10,16-18,24H,9,11H2,1H3,(H,22,23)/t16-,17+,18+,20?/m0/s1
InChIKeyQKXJXTNJYBYCNY-XMIICXPASA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66416842
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide
CID 98556741
N-(1-benzofuran-4-yl)-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 167803197
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
CID 124625638
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
(2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide
CID 129436522
N-[(5-fluoro-2-methoxyphenyl)methyl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 175152441
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539
(2S,4S)-N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120639152
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide
CID 124846643

Frequently Asked Questions

What is the IUPAC name of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide (CID 166360544) is N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide is CC(O)(CSc1cccc(F)c1)C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21.
What is the InChIKey of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
The InChIKey is QKXJXTNJYBYCNY-XMIICXPASA-N. The full InChI is InChI=1S/C20H20FNO2S/c1-20(24,11-25-14-7-4-6-13(21)10-14)19(23)22-18-16-9-12-5-2-3-8-15(12)17(16)18/h2-8,10,16-18,24H,9,11H2,1H3,(H,22,23)/t16-,17+,18+,20?/m0/s1.
What are the key properties of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide has a molecular weight of 357.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(3-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 166360544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).