tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate

C26H31N3O6S — CID 91132317

About tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 91132317) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 91132317
• Molecular Formula: C26H31N3O6S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.19
• IUPAC Name: tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CN(C)C(=O)C(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31N3O6S/c1-26(2,3)35-24(32)27-20(23(31)29(4)5)14-16-6-10-18(11-7-16)34-19-12-8-17(9-13-19)15-21-22(30)28-25(33)36-21/h6-13,20,30H,14-15H2,1-5H3,(H,27,32)(H,28,33)
• InChIKey: JWVMWSWZBFSIBH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 91132317) is tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate is CN(C)C(=O)C(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is JWVMWSWZBFSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-26(2,3)35-24(32)27-20(23(31)29(4)5)14-16-6-10-18(11-7-16)34-19-12-8-17(9-13-19)15-21-22(30)28-25(33)36-21/h6-13,20,30H,14-15H2,1-5H3,(H,27,32)(H,28,33).

What are the key properties of tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 513.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91132317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).