N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide

C21H26ClN7O5S — CID 58893658

IUPACN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1nc(CN2CCOCC2)cs1
InChIInChI=1S/C21H26ClN7O5S/c1-28(2)21(33)15(10-24-17(30)18(31)27-16-4-3-13(22)9-23-16)26-19(32)20-25-14(12-35-20)11-29-5-7-34-8-6-29/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,24,30)(H,26,32)(H,23,27,31)
InChIKeyJFMZPOILMZLQGL-UHFFFAOYSA-N
MW524.00 g/mol
LogP-0.03
Rot. Bonds8

About N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide (PubChem CID 58893658) has the molecular formula C21H26ClN7O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide
PubChem CID58893658
Molecular FormulaC21H26ClN7O5S
Molecular Weight524.00 g/mol
Exact Mass523.14
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1nc(CN2CCOCC2)cs1
InChIInChI=1S/C21H26ClN7O5S/c1-28(2)21(33)15(10-24-17(30)18(31)27-16-4-3-13(22)9-23-16)26-19(32)20-25-14(12-35-20)11-29-5-7-34-8-6-29/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,24,30)(H,26,32)(H,23,27,31)
InChIKeyJFMZPOILMZLQGL-UHFFFAOYSA-N
XLogP-0.03
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide (CID 58893658) is N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide is CN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1nc(CN2CCOCC2)cs1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide?
The InChIKey is JFMZPOILMZLQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O5S/c1-28(2)21(33)15(10-24-17(30)18(31)27-16-4-3-13(22)9-23-16)26-19(32)20-25-14(12-35-20)11-29-5-7-34-8-6-29/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,24,30)(H,26,32)(H,23,27,31).
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide has a molecular weight of 524.00 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(morpholin-4-ylmethyl)-1,3-thiazole-2-carbonyl]amino]-3-oxopropyl]oxamide is sourced from PubChem (CID 58893658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).