tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate

C28H35N4O4S- — CID 18173840

About tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate

tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate (PubChem CID 18173840) has the molecular formula C28H35N4O4S- and a molecular weight of 523.68 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate
• PubChem CID: 18173840
• Molecular Formula: C28H35N4O4S-
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.24
• IUPAC Name: tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate
• SMILES: CC(C)(C)OC(=O)NCCc1ccc(NC2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1.O=C[O-]
• InChI: InChI=1S/C27H34N4O2S.CH2O2/c1-27(2,3)33-26(32)28-16-13-20-9-11-22(12-10-20)29-23-14-17-31(18-15-23)25-30-24(19-34-25)21-7-5-4-6-8-21;2-1-3/h4-12,19,23,29H,13-18H2,1-3H3,(H,28,32);1H,(H,2,3)/p-1
• InChIKey: RPPRVJVAMSCQSN-UHFFFAOYSA-M
• XLogP: 4.32
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?

The IUPAC name of tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate (CID 18173840) is tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate.

What is the SMILES notation for tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?

The canonical SMILES for tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate is CC(C)(C)OC(=O)NCCc1ccc(NC2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1.O=C[O-].

What is the InChIKey of tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?

The InChIKey is RPPRVJVAMSCQSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N4O2S.CH2O2/c1-27(2,3)33-26(32)28-16-13-20-9-11-22(12-10-20)29-23-14-17-31(18-15-23)25-30-24(19-34-25)21-7-5-4-6-8-21;2-1-3/h4-12,19,23,29H,13-18H2,1-3H3,(H,28,32);1H,(H,2,3)/p-1.

What are the key properties of tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?

tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate has a molecular weight of 523.68 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate is sourced from PubChem (CID 18173840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).