N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide

C27H28ClN7O4S — CID 58893758

About N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (PubChem CID 58893758) has the molecular formula C27H28ClN7O4S and a molecular weight of 582.09 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide.

Molecular Properties

• Compound Name: N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
• PubChem CID: 58893758
• Molecular Formula: C27H28ClN7O4S
• Molecular Weight: 582.09 g/mol
• Exact Mass: 581.16
• IUPAC Name: N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
• SMILES: CN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)N3CCc4ccccc4C3)sc2C1
• InChI: InChI=1S/C27H28ClN7O4S/c1-34-10-9-19-21(15-34)40-26(32-19)25(38)31-20(27(39)35-11-8-16-4-2-3-5-17(16)14-35)13-30-23(36)24(37)33-22-7-6-18(28)12-29-22/h2-7,12,20H,8-11,13-15H2,1H3,(H,30,36)(H,31,38)(H,29,33,37)
• InChIKey: FIMTVIIHNCNYMG-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 136.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.09
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (CID 58893758) is N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide.

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

The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide is CN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)N3CCc4ccccc4C3)sc2C1.

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

The InChIKey is FIMTVIIHNCNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O4S/c1-34-10-9-19-21(15-34)40-26(32-19)25(38)31-20(27(39)35-11-8-16-4-2-3-5-17(16)14-35)13-30-23(36)24(37)33-22-7-6-18(28)12-29-22/h2-7,12,20H,8-11,13-15H2,1H3,(H,30,36)(H,31,38)(H,29,33,37).

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

N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide has a molecular weight of 582.09 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide is sourced from PubChem (CID 58893758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).