N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H29Cl2N3O4S — CID 87812582

IUPACN-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=C2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)C1=O)NCCC1CCCCC1
InChIInChI=1S/C25H29Cl2N3O4S/c26-18-6-7-20(27)19(14-18)23(32)29-12-9-17(10-13-29)22-24(33)30(25(34)35-22)15-21(31)28-11-8-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13,15H2,(H,28,31)
InChIKeyWAURGYJOHFFIPE-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.27
Rot. Bonds6

About N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 87812582) has the molecular formula C25H29Cl2N3O4S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID87812582
Molecular FormulaC25H29Cl2N3O4S
Molecular Weight538.50 g/mol
Exact Mass537.13
IUPAC NameN-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=C2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)C1=O)NCCC1CCCCC1
InChIInChI=1S/C25H29Cl2N3O4S/c26-18-6-7-20(27)19(14-18)23(32)29-12-9-17(10-13-29)22-24(33)30(25(34)35-22)15-21(31)28-11-8-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13,15H2,(H,28,31)
InChIKeyWAURGYJOHFFIPE-UHFFFAOYSA-N
XLogP5.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 87812582) is N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)SC(=C2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)C1=O)NCCC1CCCCC1.
What is the InChIKey of N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is WAURGYJOHFFIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4S/c26-18-6-7-20(27)19(14-18)23(32)29-12-9-17(10-13-29)22-24(33)30(25(34)35-22)15-21(31)28-11-8-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13,15H2,(H,28,31).
What are the key properties of N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 538.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-2-[5-[1-(2,5-dichlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 87812582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).