N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide

C22H33N3O3S — CID 123833137

IUPACN-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide
SMILESCCN(C(=O)C1CCN(CCC2CCC3C(=O)OCC3C2C)CC1)c1ccns1
InChIInChI=1S/C22H33N3O3S/c1-3-25(20-6-10-23-29-20)21(26)17-8-12-24(13-9-17)11-7-16-4-5-18-19(15(16)2)14-28-22(18)27/h6,10,15-19H,3-5,7-9,11-14H2,1-2H3
InChIKeyDFTRKZQLCNMSAI-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.43
Rot. Bonds6

About N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide

N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide (PubChem CID 123833137) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide
PubChem CID123833137
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC NameN-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide
SMILESCCN(C(=O)C1CCN(CCC2CCC3C(=O)OCC3C2C)CC1)c1ccns1
InChIInChI=1S/C22H33N3O3S/c1-3-25(20-6-10-23-29-20)21(26)17-8-12-24(13-9-17)11-7-16-4-5-18-19(15(16)2)14-28-22(18)27/h6,10,15-19H,3-5,7-9,11-14H2,1-2H3
InChIKeyDFTRKZQLCNMSAI-UHFFFAOYSA-N
XLogP3.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide?
The IUPAC name of N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide (CID 123833137) is N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide is CCN(C(=O)C1CCN(CCC2CCC3C(=O)OCC3C2C)CC1)c1ccns1.
What is the InChIKey of N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide?
The InChIKey is DFTRKZQLCNMSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-3-25(20-6-10-23-29-20)21(26)17-8-12-24(13-9-17)11-7-16-4-5-18-19(15(16)2)14-28-22(18)27/h6,10,15-19H,3-5,7-9,11-14H2,1-2H3.
What are the key properties of N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide?
N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 123833137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).