N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C28H31N3O5S — CID 3215422

About N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 3215422) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 3215422
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C28H31N3O5S/c1-17-26(37-18(2)29-17)28(33)31(21-11-14-23-24(15-21)36-16-35-23)25(19-9-12-22(34-3)13-10-19)27(32)30-20-7-5-4-6-8-20/h9-15,20,25H,4-8,16H2,1-3H3,(H,30,32)
• InChIKey: CAFFPJQIHCUCIZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 3215422) is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is CAFFPJQIHCUCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-17-26(37-18(2)29-17)28(33)31(21-11-14-23-24(15-21)36-16-35-23)25(19-9-12-22(34-3)13-10-19)27(32)30-20-7-5-4-6-8-20/h9-15,20,25H,4-8,16H2,1-3H3,(H,30,32).

What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3215422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).