tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate

C33H37N5O4S — CID 142981899

About tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate (PubChem CID 142981899) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 142981899
• Molecular Formula: C33H37N5O4S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate
• SMILES: Cc1ccc(C)c(Nc2nc(-c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)c(C(=O)NCc3ccccc3)s2)c1
• InChI: InChI=1S/C33H37N5O4S/c1-21-14-15-22(2)26(18-21)37-31-38-28(29(43-31)30(40)35-20-23-10-7-6-8-11-23)24-12-9-13-25(19-24)36-27(39)16-17-34-32(41)42-33(3,4)5/h6-15,18-19H,16-17,20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38)
• InChIKey: LEJWZEZTAUTMPB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate (CID 142981899) is tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate is Cc1ccc(C)c(Nc2nc(-c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)c(C(=O)NCc3ccccc3)s2)c1.

What is the InChIKey of tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate?

The InChIKey is LEJWZEZTAUTMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-21-14-15-22(2)26(18-21)37-31-38-28(29(43-31)30(40)35-20-23-10-7-6-8-11-23)24-12-9-13-25(19-24)36-27(39)16-17-34-32(41)42-33(3,4)5/h6-15,18-19H,16-17,20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38).

What are the key properties of tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate has a molecular weight of 599.76 g/mol, XLogP of 6.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 142981899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).