N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide

C28H34FN3O3S — CID 110167434

IUPACN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide
SMILESCCCCC[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C28H34FN3O3S/c1-3-4-8-15-28(34)16-17-32(18-24(28)35-23-9-6-5-7-10-23)19-25(33)30-27-31-26(20(2)36-27)21-11-13-22(29)14-12-21/h5-7,9-14,24,34H,3-4,8,15-19H2,1-2H3,(H,30,31,33)/t24-,28-/m0/s1
InChIKeyVNITVPWYLMSRHR-CUBQBAPOSA-N
MW511.66 g/mol
LogP5.66
Rot. Bonds10

About N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide

N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide (PubChem CID 110167434) has the molecular formula C28H34FN3O3S and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide
PubChem CID110167434
Molecular FormulaC28H34FN3O3S
Molecular Weight511.66 g/mol
Exact Mass511.23
IUPAC NameN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide
SMILESCCCCC[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C28H34FN3O3S/c1-3-4-8-15-28(34)16-17-32(18-24(28)35-23-9-6-5-7-10-23)19-25(33)30-27-31-26(20(2)36-27)21-11-13-22(29)14-12-21/h5-7,9-14,24,34H,3-4,8,15-19H2,1-2H3,(H,30,31,33)/t24-,28-/m0/s1
InChIKeyVNITVPWYLMSRHR-CUBQBAPOSA-N
XLogP5.66
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 110167409
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(5S,6S)-6-phenylmethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide
CID 125020638
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 9094307
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 41312748
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 19210425
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 110167252
2-(cyclopropylmethylamino)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 119681458
N-(2-ethylphenyl)-2-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]acetamide
CID 110162277
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78867878
2-(2-ethoxyphenoxy)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 9094333
4-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 3431018
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177617

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide (CID 110167434) is N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide is CCCCC[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)C[C@@H]1Oc1ccccc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide?
The InChIKey is VNITVPWYLMSRHR-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H34FN3O3S/c1-3-4-8-15-28(34)16-17-32(18-24(28)35-23-9-6-5-7-10-23)19-25(33)30-27-31-26(20(2)36-27)21-11-13-22(29)14-12-21/h5-7,9-14,24,34H,3-4,8,15-19H2,1-2H3,(H,30,31,33)/t24-,28-/m0/s1.
What are the key properties of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide?
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide has a molecular weight of 511.66 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]acetamide is sourced from PubChem (CID 110167434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).