2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide

C25H27N3O3S — CID 3216680

IUPAC2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccccc1N(C(=O)Cc1cccs1)C(C(=O)NCC1CCCO1)c1cccnc1
InChIInChI=1S/C25H27N3O3S/c1-18-7-2-3-11-22(18)28(23(29)15-21-10-6-14-32-21)24(19-8-4-12-26-16-19)25(30)27-17-20-9-5-13-31-20/h2-4,6-8,10-12,14,16,20,24H,5,9,13,15,17H2,1H3,(H,27,30)
InChIKeyYBMCIADJDUTHNT-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.06
Rot. Bonds8

About 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide

2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide (PubChem CID 3216680) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide
PubChem CID3216680
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccccc1N(C(=O)Cc1cccs1)C(C(=O)NCC1CCCO1)c1cccnc1
InChIInChI=1S/C25H27N3O3S/c1-18-7-2-3-11-22(18)28(23(29)15-21-10-6-14-32-21)24(19-8-4-12-26-16-19)25(30)27-17-20-9-5-13-31-20/h2-4,6-8,10-12,14,16,20,24H,5,9,13,15,17H2,1H3,(H,27,30)
InChIKeyYBMCIADJDUTHNT-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-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide (CID 3216680) is 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide is Cc1ccccc1N(C(=O)Cc1cccs1)C(C(=O)NCC1CCCO1)c1cccnc1.
What is the InChIKey of 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The InChIKey is YBMCIADJDUTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-18-7-2-3-11-22(18)28(23(29)15-21-10-6-14-32-21)24(19-8-4-12-26-16-19)25(30)27-17-20-9-5-13-31-20/h2-4,6-8,10-12,14,16,20,24H,5,9,13,15,17H2,1H3,(H,27,30).
What are the key properties of 2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide?
2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-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-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3216680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).