tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate

C25H28ClN5O5 — CID 86586807

About tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate

tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate (PubChem CID 86586807) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate
• PubChem CID: 86586807
• Molecular Formula: C25H28ClN5O5
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.18
• IUPAC Name: tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate
• SMILES: Cc1cc(-c2cc(C(=O)CC(=O)Nc3cc(Cl)c(N(C)C)cc3NC(=O)OC(C)(C)C)ccn2)on1
• InChI: InChI=1S/C25H28ClN5O5/c1-14-9-22(36-30-14)19-10-15(7-8-27-19)21(32)13-23(33)28-17-11-16(26)20(31(5)6)12-18(17)29-24(34)35-25(2,3)4/h7-12H,13H2,1-6H3,(H,28,33)(H,29,34)
• InChIKey: CSVKISHLQVPEQV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate (CID 86586807) is tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate is Cc1cc(-c2cc(C(=O)CC(=O)Nc3cc(Cl)c(N(C)C)cc3NC(=O)OC(C)(C)C)ccn2)on1.

What is the InChIKey of tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate?

The InChIKey is CSVKISHLQVPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5/c1-14-9-22(36-30-14)19-10-15(7-8-27-19)21(32)13-23(33)28-17-11-16(26)20(31(5)6)12-18(17)29-24(34)35-25(2,3)4/h7-12H,13H2,1-6H3,(H,28,33)(H,29,34).

What are the key properties of tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate?

tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate has a molecular weight of 513.98 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86586807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).