N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide

C24H23ClN6O5 — CID 58893832

IUPACN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C24H23ClN6O5/c1-30(2)24(35)19(14-27-22(33)23(34)29-20-8-7-18(25)13-26-20)28-21(32)17-5-3-15(4-6-17)16-9-11-31(36)12-10-16/h3-13,19H,14H2,1-2H3,(H,27,33)(H,28,32)(H,26,29,34)
InChIKeyPRBDBSJHLRQWTI-UHFFFAOYSA-N
MW510.94 g/mol
LogP0.98
Rot. Bonds7

About N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide (PubChem CID 58893832) has the molecular formula C24H23ClN6O5 and a molecular weight of 510.94 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide
PubChem CID58893832
Molecular FormulaC24H23ClN6O5
Molecular Weight510.94 g/mol
Exact Mass510.14
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C24H23ClN6O5/c1-30(2)24(35)19(14-27-22(33)23(34)29-20-8-7-18(25)13-26-20)28-21(32)17-5-3-15(4-6-17)16-9-11-31(36)12-10-16/h3-13,19H,14H2,1-2H3,(H,27,33)(H,28,32)(H,26,29,34)
InChIKeyPRBDBSJHLRQWTI-UHFFFAOYSA-N
XLogP0.98
TPSA147.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
CID 58893671
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(4-pyridin-3-ylbenzoyl)amino]propyl]oxamide
CID 58893800
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide
CID 58893867
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-(thieno[3,2-b]pyridine-2-carbonylamino)propyl]oxamide
CID 58893847
N'-(5-chloro-2-pyridinyl)-N-[3-[methoxy(methyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
CID 10346231
4-chloro-N-[1-[(5-chloro-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43019519
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043
tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate
CID 58893971
N'-(5-chloro-2-pyridinyl)-N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide
CID 10392755
N-(5-chloro-2-pyridinyl)-4-(propanoylamino)benzamide
CID 2988082
N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
CID 10256188
[(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 69481837

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide (CID 58893832) is N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide is CN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide?
The InChIKey is PRBDBSJHLRQWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O5/c1-30(2)24(35)19(14-27-22(33)23(34)29-20-8-7-18(25)13-26-20)28-21(32)17-5-3-15(4-6-17)16-9-11-31(36)12-10-16/h3-13,19H,14H2,1-2H3,(H,27,33)(H,28,32)(H,26,29,34).
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide has a molecular weight of 510.94 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide is sourced from PubChem (CID 58893832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).