1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide

C22H25N3O6S — CID 55974021

IUPAC1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide
SMILESCC(=O)NC1(C(=O)NCCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)CCCCC1
InChIInChI=1S/C22H25N3O6S/c1-14(26)24-22(7-3-2-4-8-22)20(28)23-9-10-25-19(27)18(32-21(25)29)12-15-5-6-16-17(11-15)31-13-30-16/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,23,28)(H,24,26)
InChIKeyXQQAZRBBTGYILG-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.41
Rot. Bonds6

About 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide

1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 55974021) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID55974021
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide
SMILESCC(=O)NC1(C(=O)NCCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)CCCCC1
InChIInChI=1S/C22H25N3O6S/c1-14(26)24-22(7-3-2-4-8-22)20(28)23-9-10-25-19(27)18(32-21(25)29)12-15-5-6-16-17(11-15)31-13-30-16/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,23,28)(H,24,26)
InChIKeyXQQAZRBBTGYILG-UHFFFAOYSA-N
XLogP2.41
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
CID 17478362
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 38352248
4-acetyl-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 24537869
(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
CID 2675673
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide
CID 55434696
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 26210942
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 2675316

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide (CID 55974021) is 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide is CC(=O)NC1(C(=O)NCCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)CCCCC1.
What is the InChIKey of 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is XQQAZRBBTGYILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14(26)24-22(7-3-2-4-8-22)20(28)23-9-10-25-19(27)18(32-21(25)29)12-15-5-6-16-17(11-15)31-13-30-16/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,23,28)(H,24,26).
What are the key properties of 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide?
1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 55974021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).