tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate

C25H31N5O4S — CID 71262240

About tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate (PubChem CID 71262240) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
• PubChem CID: 71262240
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
• SMILES: Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCCNC(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C25H31N5O4S/c1-17-9-10-20-19(15-17)22(26-11-12-27-24(31)34-25(2,3)4)29-23(28-20)30-13-14-35(32,33)21-8-6-5-7-18(21)16-30/h5-10,15H,11-14,16H2,1-4H3,(H,27,31)(H,26,28,29)
• InChIKey: GLFVRYKSYDDYBE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
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-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate (CID 71262240) is tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCCNC(=O)OC(C)(C)C)c2c1.

What is the InChIKey of tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?

The InChIKey is GLFVRYKSYDDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-17-9-10-20-19(15-17)22(26-11-12-27-24(31)34-25(2,3)4)29-23(28-20)30-13-14-35(32,33)21-8-6-5-7-18(21)16-30/h5-10,15H,11-14,16H2,1-4H3,(H,27,31)(H,26,28,29).

What are the key properties of tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?

tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate has a molecular weight of 497.62 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 71262240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).