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

C22H33N3O3S — CID 123508071

IUPACN-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCN(CCC3CCC4C(=O)OCC4C3C)CC2)sn1
InChIInChI=1S/C22H33N3O3S/c1-14-12-20(29-23-14)24(3)21(26)17-7-10-25(11-8-17)9-6-16-4-5-18-19(15(16)2)13-28-22(18)27/h12,15-19H,4-11,13H2,1-3H3
InChIKeyOCHXDGSLNVOVFM-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.35
Rot. Bonds5

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

N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide (PubChem CID 123508071) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide
PubChem CID123508071
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC NameN-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCN(CCC3CCC4C(=O)OCC4C3C)CC2)sn1
InChIInChI=1S/C22H33N3O3S/c1-14-12-20(29-23-14)24(3)21(26)17-7-10-25(11-8-17)9-6-16-4-5-18-19(15(16)2)13-28-22(18)27/h12,15-19H,4-11,13H2,1-3H3
InChIKeyOCHXDGSLNVOVFM-UHFFFAOYSA-N
XLogP3.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide (CID 123508071) is N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide is Cc1cc(N(C)C(=O)C2CCN(CCC3CCC4C(=O)OCC4C3C)CC2)sn1.
What is the InChIKey of N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
The InChIKey is OCHXDGSLNVOVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-14-12-20(29-23-14)24(3)21(26)17-7-10-25(11-8-17)9-6-16-4-5-18-19(15(16)2)13-28-22(18)27/h12,15-19H,4-11,13H2,1-3H3.
What are the key properties of N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 123508071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).