N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide

C15H25N3O4S — CID 139517089

IUPACN-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide
SMILESCCC(C)C(C)NC(=O)CC(=O)NCCCN1C(=O)CSC1=O
InChIInChI=1S/C15H25N3O4S/c1-4-10(2)11(3)17-13(20)8-12(19)16-6-5-7-18-14(21)9-23-15(18)22/h10-11H,4-9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyJPVUQIHYQJCFOH-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.13
Rot. Bonds9

About N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide

N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide (PubChem CID 139517089) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide
PubChem CID139517089
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC NameN-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide
SMILESCCC(C)C(C)NC(=O)CC(=O)NCCCN1C(=O)CSC1=O
InChIInChI=1S/C15H25N3O4S/c1-4-10(2)11(3)17-13(20)8-12(19)16-6-5-7-18-14(21)9-23-15(18)22/h10-11H,4-9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyJPVUQIHYQJCFOH-UHFFFAOYSA-N
XLogP1.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide?
The IUPAC name of N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide (CID 139517089) is N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide.
What is the SMILES notation for N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide?
The canonical SMILES for N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide is CCC(C)C(C)NC(=O)CC(=O)NCCCN1C(=O)CSC1=O.
What is the InChIKey of N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide?
The InChIKey is JPVUQIHYQJCFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-4-10(2)11(3)17-13(20)8-12(19)16-6-5-7-18-14(21)9-23-15(18)22/h10-11H,4-9H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide?
N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide has a molecular weight of 343.45 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide is sourced from PubChem (CID 139517089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).