N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide

C21H21N3O4S — CID 171915400

IUPACN-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide
SMILESCc1ncoc1C(=O)N1CC[C@@](NC(=O)c2ccsc2)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C21H21N3O4S/c1-14-18(28-13-22-14)20(27)24-9-8-21(17(25)11-24,16-5-3-2-4-6-16)23-19(26)15-7-10-29-12-15/h2-7,10,12-13,17,25H,8-9,11H2,1H3,(H,23,26)/t17-,21-/m1/s1
InChIKeyPTTFLLCVKTWLNZ-DYESRHJHSA-N
MW411.48 g/mol
LogP2.58
Rot. Bonds4

About N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide

N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide (PubChem CID 171915400) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide
PubChem CID171915400
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide
SMILESCc1ncoc1C(=O)N1CC[C@@](NC(=O)c2ccsc2)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C21H21N3O4S/c1-14-18(28-13-22-14)20(27)24-9-8-21(17(25)11-24,16-5-3-2-4-6-16)23-19(26)15-7-10-29-12-15/h2-7,10,12-13,17,25H,8-9,11H2,1H3,(H,23,26)/t17-,21-/m1/s1
InChIKeyPTTFLLCVKTWLNZ-DYESRHJHSA-N
XLogP2.58
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide (CID 171915400) is N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide is Cc1ncoc1C(=O)N1CC[C@@](NC(=O)c2ccsc2)(c2ccccc2)[C@H](O)C1.
What is the InChIKey of N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is PTTFLLCVKTWLNZ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-18(28-13-22-14)20(27)24-9-8-21(17(25)11-24,16-5-3-2-4-6-16)23-19(26)15-7-10-29-12-15/h2-7,10,12-13,17,25H,8-9,11H2,1H3,(H,23,26)/t17-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide?
N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 171915400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).