tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate

C24H26ClN5O5S — CID 16731714

About tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate

tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate (PubChem CID 16731714) has the molecular formula C24H26ClN5O5S and a molecular weight of 532.02 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate
• PubChem CID: 16731714
• Molecular Formula: C24H26ClN5O5S
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.13
• IUPAC Name: tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate
• SMILES: CC(C)(C)OC(=O)NN(Cc1nccs1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C24H26ClN5O5S/c1-24(2,3)35-23(34)28-30(13-17-26-8-11-36-17)21(32)18-19(22(33)29-9-4-5-10-29)27-16-12-14(25)6-7-15(16)20(18)31/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,27,31)(H,28,34)
• InChIKey: TTZYFOAOLMGMSK-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate?

The IUPAC name of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate (CID 16731714) is tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate.

What is the SMILES notation for tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate?

The canonical SMILES for tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate is CC(C)(C)OC(=O)NN(Cc1nccs1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O.

What is the InChIKey of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate?

The InChIKey is TTZYFOAOLMGMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5S/c1-24(2,3)35-23(34)28-30(13-17-26-8-11-36-17)21(32)18-19(22(33)29-9-4-5-10-29)27-16-12-14(25)6-7-15(16)20(18)31/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,27,31)(H,28,34).

What are the key properties of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate?

tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate has a molecular weight of 532.02 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate is sourced from PubChem (CID 16731714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).