tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

C28H29N5O5S2 — CID 143717029

About tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 143717029) has the molecular formula C28H29N5O5S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 143717029
• Molecular Formula: C28H29N5O5S2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.16
• IUPAC Name: tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
• SMILES: CCOC(O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12
• InChI: InChI=1S/C28H29N5O5S2/c1-5-37-25(35)22-21(17-10-12-39-15-17)31-23-18(7-6-11-33(22)23)24(34)29-14-16-8-9-19-20(13-16)40-26(30-19)32-27(36)38-28(2,3)4/h6-13,15,25,35H,5,14H2,1-4H3,(H,29,34)(H,30,32,36)
• InChIKey: NREMIVAYIOIEIL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (CID 143717029) is tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is CCOC(O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12.

What is the InChIKey of tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is NREMIVAYIOIEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S2/c1-5-37-25(35)22-21(17-10-12-39-15-17)31-23-18(7-6-11-33(22)23)24(34)29-14-16-8-9-19-20(13-16)40-26(30-19)32-27(36)38-28(2,3)4/h6-13,15,25,35H,5,14H2,1-4H3,(H,29,34)(H,30,32,36).

What are the key properties of tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[[3-[ethoxy(hydroxy)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 143717029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).