tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene

C29H40F2N4O2S2 — CID 142349949

About tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene

tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene (PubChem CID 142349949) has the molecular formula C29H40F2N4O2S2 and a molecular weight of 578.80 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene
• PubChem CID: 142349949
• Molecular Formula: C29H40F2N4O2S2
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.26
• IUPAC Name: tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene
• SMILES: CC(C)CN(CCCNC(=O)OC(C)(C)C)Sc1ccc2nc(NC3CC3)sc2c1.Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C22H34N4O2S2.C7H6F2/c1-15(2)14-26(12-6-11-23-21(27)28-22(3,4)5)30-17-9-10-18-19(13-17)29-20(25-18)24-16-7-8-16;1-5-2-6(8)4-7(9)3-5/h9-10,13,15-16H,6-8,11-12,14H2,1-5H3,(H,23,27)(H,24,25);2-4H,1H3
• InChIKey: HHQSRGZMMLIPBJ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene?

The IUPAC name of tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene (CID 142349949) is tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene.

What is the SMILES notation for tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene?

The canonical SMILES for tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene is CC(C)CN(CCCNC(=O)OC(C)(C)C)Sc1ccc2nc(NC3CC3)sc2c1.Cc1cc(F)cc(F)c1.

What is the InChIKey of tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene?

The InChIKey is HHQSRGZMMLIPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S2.C7H6F2/c1-15(2)14-26(12-6-11-23-21(27)28-22(3,4)5)30-17-9-10-18-19(13-17)29-20(25-18)24-16-7-8-16;1-5-2-6(8)4-7(9)3-5/h9-10,13,15-16H,6-8,11-12,14H2,1-5H3,(H,23,27)(H,24,25);2-4H,1H3.

What are the key properties of tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene?

tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene has a molecular weight of 578.80 g/mol, XLogP of 8.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 142349949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).