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

C14H21N3O4S — CID 167261498

IUPACN'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide
SMILESO=C(CC(=O)NCC1CCC1)NCCCN1C(=O)CSC1=O
InChIInChI=1S/C14H21N3O4S/c18-11(7-12(19)16-8-10-3-1-4-10)15-5-2-6-17-13(20)9-22-14(17)21/h10H,1-9H2,(H,15,18)(H,16,19)
InChIKeyADKWVKCZMRWWOT-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.49
Rot. Bonds8

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

N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide (PubChem CID 167261498) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide.

Molecular Properties

Compound NameN'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide
PubChem CID167261498
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide
SMILESO=C(CC(=O)NCC1CCC1)NCCCN1C(=O)CSC1=O
InChIInChI=1S/C14H21N3O4S/c18-11(7-12(19)16-8-10-3-1-4-10)15-5-2-6-17-13(20)9-22-14(17)21/h10H,1-9H2,(H,15,18)(H,16,19)
InChIKeyADKWVKCZMRWWOT-UHFFFAOYSA-N
XLogP0.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.49
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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Related Compounds

2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 139516883
N'-(cyclobutylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanediamide
CID 139516894
N-(cyclobutylmethyl)-N'-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethylpropanediamide
CID 139517011
N-(cyclobutylmethyl)-4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]butanamide
CID 139517046
N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N'-(3-methylpentan-2-yl)propanediamide
CID 139517089
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]acetamide
CID 139517095
N-cyclobutyl-N'-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethylpropanediamide
CID 167260999
N-(cyclobutylmethyl)-2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl-methylamino]-2-oxoethyl]sulfanylacetamide
CID 167261002
N-(cyclobutylmethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanamide
CID 167261009
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 167261330
N-(cyclobutylmethyl)-4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]butanamide
CID 167261333
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutanecarboxamide
CID 45833020

Frequently Asked Questions

What is the IUPAC name of N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide?
The IUPAC name of N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide (CID 167261498) is N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide.
What is the SMILES notation for N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide?
The canonical SMILES for N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide is O=C(CC(=O)NCC1CCC1)NCCCN1C(=O)CSC1=O.
What is the InChIKey of N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide?
The InChIKey is ADKWVKCZMRWWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c18-11(7-12(19)16-8-10-3-1-4-10)15-5-2-6-17-13(20)9-22-14(17)21/h10H,1-9H2,(H,15,18)(H,16,19).
What are the key properties of N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide?
N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide has a molecular weight of 327.41 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclobutylmethyl)-N-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]propanediamide is sourced from PubChem (CID 167261498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).