N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide

C21H20ClN7O4S — CID 58893867

IUPACN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ncc(-c2ccncc2)s1
InChIInChI=1S/C21H20ClN7O4S/c1-29(2)21(33)14(10-25-17(30)18(31)28-16-4-3-13(22)9-24-16)27-19(32)20-26-11-15(34-20)12-5-7-23-8-6-12/h3-9,11,14H,10H2,1-2H3,(H,25,30)(H,27,32)(H,24,28,31)
InChIKeyKMZZCBMZWGNRSE-UHFFFAOYSA-N
MW501.96 g/mol
LogP1.20
Rot. Bonds7

About N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide (PubChem CID 58893867) has the molecular formula C21H20ClN7O4S and a molecular weight of 501.96 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide
PubChem CID58893867
Molecular FormulaC21H20ClN7O4S
Molecular Weight501.96 g/mol
Exact Mass501.10
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ncc(-c2ccncc2)s1
InChIInChI=1S/C21H20ClN7O4S/c1-29(2)21(33)14(10-25-17(30)18(31)28-16-4-3-13(22)9-24-16)27-19(32)20-26-11-15(34-20)12-5-7-23-8-6-12/h3-9,11,14H,10H2,1-2H3,(H,25,30)(H,27,32)(H,24,28,31)
InChIKeyKMZZCBMZWGNRSE-UHFFFAOYSA-N
XLogP1.20
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.96
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide?
The IUPAC name of 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) is N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide is CN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ncc(-c2ccncc2)s1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide?
The InChIKey is KMZZCBMZWGNRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O4S/c1-29(2)21(33)14(10-25-17(30)18(31)28-16-4-3-13(22)9-24-16)27-19(32)20-26-11-15(34-20)12-5-7-23-8-6-12/h3-9,11,14H,10H2,1-2H3,(H,25,30)(H,27,32)(H,24,28,31).
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide has a molecular weight of 501.96 g/mol, XLogP of 1.20, 7 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-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide is sourced from PubChem (CID 58893867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).