3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide

C22H24ClN3O3S — CID 171909624

IUPAC3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide
SMILESCc1noc(C)c1CN1CC[C@@](NC(=O)c2sccc2Cl)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C22H24ClN3O3S/c1-14-17(15(2)29-25-14)12-26-10-9-22(19(27)13-26,16-6-4-3-5-7-16)24-21(28)20-18(23)8-11-30-20/h3-8,11,19,27H,9-10,12-13H2,1-2H3,(H,24,28)/t19-,22-/m1/s1
InChIKeyPZDBAPYAMCGQFZ-DENIHFKCSA-N
MW445.97 g/mol
LogP3.90
Rot. Bonds5

About 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide

3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide (PubChem CID 171909624) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide
PubChem CID171909624
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide
SMILESCc1noc(C)c1CN1CC[C@@](NC(=O)c2sccc2Cl)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C22H24ClN3O3S/c1-14-17(15(2)29-25-14)12-26-10-9-22(19(27)13-26,16-6-4-3-5-7-16)24-21(28)20-18(23)8-11-30-20/h3-8,11,19,27H,9-10,12-13H2,1-2H3,(H,24,28)/t19-,22-/m1/s1
InChIKeyPZDBAPYAMCGQFZ-DENIHFKCSA-N
XLogP3.90
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methyl]-1,2-oxazole
CID 165425432
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylmorpholine
CID 51076931
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
CID 75527459
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 154741195
[4-anilino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-(azetidin-1-yl)methanone
CID 155873936
[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 99959880
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-2-phenylacetamide
CID 75461556
2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 55718984
N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide
CID 171907839
2-chloro-N-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 98042041
2-chloro-N-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 98042040
4-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 118778411

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide (CID 171909624) is 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide is Cc1noc(C)c1CN1CC[C@@](NC(=O)c2sccc2Cl)(c2ccccc2)[C@H](O)C1.
What is the InChIKey of 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is PZDBAPYAMCGQFZ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-14-17(15(2)29-25-14)12-26-10-9-22(19(27)13-26,16-6-4-3-5-7-16)24-21(28)20-18(23)8-11-30-20/h3-8,11,19,27H,9-10,12-13H2,1-2H3,(H,24,28)/t19-,22-/m1/s1.
What are the key properties of 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide?
3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-phenylpiperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171909624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).