tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate

C31H39FN6O3S — CID 164571842

About tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate (PubChem CID 164571842) has the molecular formula C31H39FN6O3S and a molecular weight of 594.76 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
• PubChem CID: 164571842
• Molecular Formula: C31H39FN6O3S
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.28
• IUPAC Name: tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
• SMILES: CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CC4)cc3F)nn12
• InChI: InChI=1S/C31H39FN6O3S/c1-6-36(7-2)16-8-15-33-28(39)21-10-14-25-26(18-21)42-29-34-27(35-38(25)29)23-13-9-20(17-24(23)32)19-37(22-11-12-22)30(40)41-31(3,4)5/h9-10,13-14,17-18,22H,6-8,11-12,15-16,19H2,1-5H3,(H,33,39)
• InChIKey: ASXMFVYVOFJUDC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate (CID 164571842) is tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate is CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CC4)cc3F)nn12.

What is the InChIKey of tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?

The InChIKey is ASXMFVYVOFJUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3S/c1-6-36(7-2)16-8-15-33-28(39)21-10-14-25-26(18-21)42-29-34-27(35-38(25)29)23-13-9-20(17-24(23)32)19-37(22-11-12-22)30(40)41-31(3,4)5/h9-10,13-14,17-18,22H,6-8,11-12,15-16,19H2,1-5H3,(H,33,39).

What are the key properties of tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?

tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate has a molecular weight of 594.76 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[[4-[6-[3-(diethylamino)propylcarbamoyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 164571842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).