N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H23N3O3S — CID 131946935

IUPACN-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCC1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C21H23N3O3S/c1-13-19(14(2)27-23-13)20(25)22-12-15-7-9-24(10-8-15)21(26)18-11-16-5-3-4-6-17(16)28-18/h3-6,11,15H,7-10,12H2,1-2H3,(H,22,25)
InChIKeyPPYFAVKKIDGPQK-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.79
Rot. Bonds4

About N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 131946935) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID131946935
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCC1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C21H23N3O3S/c1-13-19(14(2)27-23-13)20(25)22-12-15-7-9-24(10-8-15)21(26)18-11-16-5-3-4-6-17(16)28-18/h3-6,11,15H,7-10,12H2,1-2H3,(H,22,25)
InChIKeyPPYFAVKKIDGPQK-UHFFFAOYSA-N
XLogP3.79
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 131946935) is N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NCC1CCN(C(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is PPYFAVKKIDGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-19(14(2)27-23-13)20(25)22-12-15-7-9-24(10-8-15)21(26)18-11-16-5-3-4-6-17(16)28-18/h3-6,11,15H,7-10,12H2,1-2H3,(H,22,25).
What are the key properties of N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 131946935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).