2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

C25H27N3O3S — CID 3216677

IUPAC2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-18-6-8-20(9-7-18)28(23(29)16-22-5-3-15-32-22)24(19-10-12-26-13-11-19)25(30)27-17-21-4-2-14-31-21/h3,5-13,15,21,24H,2,4,14,16-17H2,1H3,(H,27,30)
InChIKeyANIXKJBPKNRMEP-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.06
Rot. Bonds8

About 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 3216677) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID3216677
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-18-6-8-20(9-7-18)28(23(29)16-22-5-3-15-32-22)24(19-10-12-26-13-11-19)25(30)27-17-21-4-2-14-31-21/h3,5-13,15,21,24H,2,4,14,16-17H2,1H3,(H,27,30)
InChIKeyANIXKJBPKNRMEP-UHFFFAOYSA-N
XLogP4.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 3216677) is 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1.
What is the InChIKey of 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is ANIXKJBPKNRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-18-6-8-20(9-7-18)28(23(29)16-22-5-3-15-32-22)24(19-10-12-26-13-11-19)25(30)27-17-21-4-2-14-31-21/h3,5-13,15,21,24H,2,4,14,16-17H2,1H3,(H,27,30).
What are the key properties of 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 449.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).