[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

C23H25FN2O3S — CID 45179390

IUPAC[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(CC2=NOC(C(=O)N3CCC(Sc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C23H25FN2O3S/c1-28-19-4-2-3-16(14-19)13-18-15-22(29-25-18)23(27)26-11-9-21(10-12-26)30-20-7-5-17(24)6-8-20/h2-8,14,21-22H,9-13,15H2,1H3
InChIKeyUPVJZNDVUJTHRG-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.30
Rot. Bonds6

About [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 45179390) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID45179390
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(CC2=NOC(C(=O)N3CCC(Sc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C23H25FN2O3S/c1-28-19-4-2-3-16(14-19)13-18-15-22(29-25-18)23(27)26-11-9-21(10-12-26)30-20-7-5-17(24)6-8-20/h2-8,14,21-22H,9-13,15H2,1H3
InChIKeyUPVJZNDVUJTHRG-UHFFFAOYSA-N
XLogP4.30
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 118758750
[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42467929
[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 25327682
[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 42189037
azocan-1-yl-[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45233150
[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
CID 42461995
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
3-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45176393
[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42342881
[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42342875
[(5R)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3S)-3-methoxypiperidin-1-yl]methanone
CID 26356640
N-(1-methoxybutan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 126463184

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 45179390) is [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is COc1cccc(CC2=NOC(C(=O)N3CCC(Sc4ccc(F)cc4)CC3)C2)c1.
What is the InChIKey of [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is UPVJZNDVUJTHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-28-19-4-2-3-16(14-19)13-18-15-22(29-25-18)23(27)26-11-9-21(10-12-26)30-20-7-5-17(24)6-8-20/h2-8,14,21-22H,9-13,15H2,1H3.
What are the key properties of [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 428.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 45179390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).