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

C23H22ClFN7O4S+ — CID 91801428

IUPACN'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)[n+]3cccc(F)c3)sc2C1
InChIInChI=1S/C23H21ClFN7O4S/c1-31-8-6-15-17(12-31)37-22(29-15)21(35)28-16(23(36)32-7-2-3-14(25)11-32)10-27-19(33)20(34)30-18-5-4-13(24)9-26-18/h2-5,7,9,11,16H,6,8,10,12H2,1H3,(H2-,26,27,28,30,33,34,35)/p+1
InChIKeyXLMJMUHLJSRIEB-UHFFFAOYSA-O
MW546.99 g/mol
LogP0.80
Rot. Bonds6

About N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-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-fluoropyridin-1-ium-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (PubChem CID 91801428) has the molecular formula C23H22ClFN7O4S+ and a molecular weight of 546.99 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
PubChem CID91801428
Molecular FormulaC23H22ClFN7O4S+
Molecular Weight546.99 g/mol
Exact Mass546.11
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)[n+]3cccc(F)c3)sc2C1
InChIInChI=1S/C23H21ClFN7O4S/c1-31-8-6-15-17(12-31)37-22(29-15)21(35)28-16(23(36)32-7-2-3-14(25)11-32)10-27-19(33)20(34)30-18-5-4-13(24)9-26-18/h2-5,7,9,11,16H,6,8,10,12H2,1H3,(H2-,26,27,28,30,33,34,35)/p+1
InChIKeyXLMJMUHLJSRIEB-UHFFFAOYSA-O
XLogP0.80
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.99
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-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-fluoropyridin-1-ium-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (CID 91801428) is N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-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-fluoropyridin-1-ium-1-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-fluoropyridin-1-ium-1-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)[n+]3cccc(F)c3)sc2C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?
The InChIKey is XLMJMUHLJSRIEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21ClFN7O4S/c1-31-8-6-15-17(12-31)37-22(29-15)21(35)28-16(23(36)32-7-2-3-14(25)11-32)10-27-19(33)20(34)30-18-5-4-13(24)9-26-18/h2-5,7,9,11,16H,6,8,10,12H2,1H3,(H2-,26,27,28,30,33,34,35)/p+1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyridin-1-ium-1-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-fluoropyridin-1-ium-1-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 546.99 g/mol, XLogP of 0.80, 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-fluoropyridin-1-ium-1-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 91801428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).