N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide

C33H42ClN3O4S — CID 5014002

About N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide

N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide (PubChem CID 5014002) has the molecular formula C33H42ClN3O4S and a molecular weight of 612.24 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide
• PubChem CID: 5014002
• Molecular Formula: C33H42ClN3O4S
• Molecular Weight: 612.24 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide
• SMILES: Cc1cc(Cl)ccc1NC(=O)COCC(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1
• InChI: InChI=1S/C33H42ClN3O4S/c1-20-14-23(34)8-9-26(20)35-28(38)17-41-18-29(39)37-12-10-21(11-13-37)31-36-27(19-42-31)22-15-24(32(2,3)4)30(40)25(16-22)33(5,6)7/h8-9,14-16,19,21,40H,10-13,17-18H2,1-7H3,(H,35,38)
• InChIKey: HMMSQYPKGQQFAV-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.24
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide?

The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide (CID 5014002) is N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide.

What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide?

The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide is Cc1cc(Cl)ccc1NC(=O)COCC(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1.

What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide?

The InChIKey is HMMSQYPKGQQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O4S/c1-20-14-23(34)8-9-26(20)35-28(38)17-41-18-29(39)37-12-10-21(11-13-37)31-36-27(19-42-31)22-15-24(32(2,3)4)30(40)25(16-22)33(5,6)7/h8-9,14-16,19,21,40H,10-13,17-18H2,1-7H3,(H,35,38).

What are the key properties of N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide?

N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide has a molecular weight of 612.24 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide is sourced from PubChem (CID 5014002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).