2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide

C22H23ClN2O3S2 — CID 55447780

About 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 55447780) has the molecular formula C22H23ClN2O3S2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 55447780
• Molecular Formula: C22H23ClN2O3S2
• Molecular Weight: 463.02 g/mol
• Exact Mass: 462.08
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(Cc1cccs1)CC1CCCO1
• InChI: InChI=1S/C22H23ClN2O3S2/c1-15-21(30-20(24-15)14-28-17-8-6-16(23)7-9-17)22(26)25(12-18-4-2-10-27-18)13-19-5-3-11-29-19/h3,5-9,11,18H,2,4,10,12-14H2,1H3
• InChIKey: KRXKDBFDCJNUFP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.02
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide (CID 55447780) is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(Cc1cccs1)CC1CCCO1.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is KRXKDBFDCJNUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S2/c1-15-21(30-20(24-15)14-28-17-8-6-16(23)7-9-17)22(26)25(12-18-4-2-10-27-18)13-19-5-3-11-29-19/h3,5-9,11,18H,2,4,10,12-14H2,1H3.

What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide?

2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 463.02 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55447780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).