1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea

C35H39N5O5S2 — CID 10146496

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea (PubChem CID 10146496) has the molecular formula C35H39N5O5S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea
• PubChem CID: 10146496
• Molecular Formula: C35H39N5O5S2
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.24
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3cccc(-c4nc(CN(C)C)cs4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C35H39N5O5S2/c1-35(2,3)23-18-29(32(44-6)30(19-23)39-47(7,42)43)38-34(41)37-28-15-16-31(27-14-9-8-13-26(27)28)45-25-12-10-11-22(17-25)33-36-24(21-46-33)20-40(4)5/h8-19,21,39H,20H2,1-7H3,(H2,37,38,41)
• InChIKey: MNQXWLZQISSCJT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea (CID 10146496) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3cccc(-c4nc(CN(C)C)cs4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea?

The InChIKey is MNQXWLZQISSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5S2/c1-35(2,3)23-18-29(32(44-6)30(19-23)39-47(7,42)43)38-34(41)37-28-15-16-31(27-14-9-8-13-26(27)28)45-25-12-10-11-22(17-25)33-36-24(21-46-33)20-40(4)5/h8-19,21,39H,20H2,1-7H3,(H2,37,38,41).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea has a molecular weight of 673.86 g/mol, XLogP of 8.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]phenoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 10146496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).