N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide

C21H25BrN6O4S — CID 10369958

About N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide

N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (PubChem CID 10369958) has the molecular formula C21H25BrN6O4S and a molecular weight of 537.44 g/mol. Its IUPAC name is N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide.

Molecular Properties

• Compound Name: N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
• PubChem CID: 10369958
• Molecular Formula: C21H25BrN6O4S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.08
• IUPAC Name: N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
• SMILES: CN1CCc2sc(C(=O)N[C@@H](CNC(=O)C(=O)Nc3ccc(Br)cc3)C(=O)N(C)C)nc2C1
• InChI: InChI=1S/C21H25BrN6O4S/c1-27(2)21(32)14(10-23-17(29)18(30)24-13-6-4-12(22)5-7-13)25-19(31)20-26-15-11-28(3)9-8-16(15)33-20/h4-7,14H,8-11H2,1-3H3,(H,23,29)(H,24,30)(H,25,31)/t14-/m0/s1
• InChIKey: QVLMRXMIWGWYBL-AWEZNQCLSA-N
• XLogP: 0.83
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?

The IUPAC name of N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (CID 10369958) is N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide.

What is the SMILES notation for N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?

The canonical SMILES for N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide is CN1CCc2sc(C(=O)N[C@@H](CNC(=O)C(=O)Nc3ccc(Br)cc3)C(=O)N(C)C)nc2C1.

What is the InChIKey of N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?

The InChIKey is QVLMRXMIWGWYBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25BrN6O4S/c1-27(2)21(32)14(10-23-17(29)18(30)24-13-6-4-12(22)5-7-13)25-19(31)20-26-15-11-28(3)9-8-16(15)33-20/h4-7,14H,8-11H2,1-3H3,(H,23,29)(H,24,30)(H,25,31)/t14-/m0/s1.

What are the key properties of N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?

N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide has a molecular weight of 537.44 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-bromophenyl)-N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide is sourced from PubChem (CID 10369958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).