N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide

C31H37N3O2S2 — CID 87730111

About N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide

N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 87730111) has the molecular formula C31H37N3O2S2 and a molecular weight of 547.79 g/mol. Its IUPAC name is N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 87730111
• Molecular Formula: C31H37N3O2S2
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide
• SMILES: CN(Cc1ccc(NC(=O)c2cccs2)cc1)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1
• InChI: InChI=1S/C31H37N3O2S2/c1-30(2,3)23-15-21(16-24(28(23)35)31(4,5)6)25-19-38-27(33-25)18-34(7)17-20-10-12-22(13-11-20)32-29(36)26-9-8-14-37-26/h8-16,19,35H,17-18H2,1-7H3,(H,32,36)
• InChIKey: PWTVMRLRDCTBPZ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide (CID 87730111) is N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide is CN(Cc1ccc(NC(=O)c2cccs2)cc1)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1.

What is the InChIKey of N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide?

The InChIKey is PWTVMRLRDCTBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2S2/c1-30(2,3)23-15-21(16-24(28(23)35)31(4,5)6)25-19-38-27(33-25)18-34(7)17-20-10-12-22(13-11-20)32-29(36)26-9-8-14-37-26/h8-16,19,35H,17-18H2,1-7H3,(H,32,36).

What are the key properties of N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide?

N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 547.79 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 87730111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).