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

C37H44N6O5S — CID 142981898

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

tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide (PubChem CID 142981898) has the molecular formula C37H44N6O5S and a molecular weight of 684.86 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;N-cyclopropylformamide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide
• PubChem CID: 142981898
• Molecular Formula: C37H44N6O5S
• Molecular Weight: 684.86 g/mol
• Exact Mass: 684.31
• IUPAC Name: tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide
• SMILES: Cc1ccc(C)c(Nc2nc(-c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)c(C(=O)NCc3ccccc3)s2)c1.O=CNC1CC1
• InChI: InChI=1S/C33H37N5O4S.C4H7NO/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;6-3-5-4-1-2-4/h6-15,18-19H,16-17,20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38);3-4H,1-2H2,(H,5,6)
• InChIKey: QPKVYHNEPBBKHT-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 150.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.86
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;N-cyclopropylformamide?

The IUPAC name of tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide (CID 142981898) is tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide.

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;N-cyclopropylformamide?

The canonical SMILES for tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide is Cc1ccc(C)c(Nc2nc(-c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)c(C(=O)NCc3ccccc3)s2)c1.O=CNC1CC1.

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;N-cyclopropylformamide?

The InChIKey is QPKVYHNEPBBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4S.C4H7NO/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;6-3-5-4-1-2-4/h6-15,18-19H,16-17,20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38);3-4H,1-2H2,(H,5,6).

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;N-cyclopropylformamide?

tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide has a molecular weight of 684.86 g/mol, XLogP of 6.85, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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;N-cyclopropylformamide is sourced from PubChem (CID 142981898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).