tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate

C18H22ClF3N4O2S — CID 168579926

About tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate

tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate (PubChem CID 168579926) has the molecular formula C18H22ClF3N4O2S and a molecular weight of 450.91 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate
• PubChem CID: 168579926
• Molecular Formula: C18H22ClF3N4O2S
• Molecular Weight: 450.91 g/mol
• Exact Mass: 450.11
• IUPAC Name: tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1NCc1cnc(Cl)s1
• InChI: InChI=1S/C18H22ClF3N4O2S/c1-17(2,3)28-16(27)24-7-6-23-13-5-4-11(18(20,21)22)8-14(13)25-9-12-10-26-15(19)29-12/h4-5,8,10,23,25H,6-7,9H2,1-3H3,(H,24,27)
• InChIKey: AZFFYFVLLNJPAC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.91
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate (CID 168579926) is tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1NCc1cnc(Cl)s1.

What is the InChIKey of tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate?

The InChIKey is AZFFYFVLLNJPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N4O2S/c1-17(2,3)28-16(27)24-7-6-23-13-5-4-11(18(20,21)22)8-14(13)25-9-12-10-26-15(19)29-12/h4-5,8,10,23,25H,6-7,9H2,1-3H3,(H,24,27).

What are the key properties of tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate?

tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate has a molecular weight of 450.91 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 168579926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).