N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide

C21H30N2O4S — CID 139643557

IUPACN-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide
SMILESCOc1ccccc1OCC1SCCN1C(=O)CC(=O)NCC1CCCCC1
InChIInChI=1S/C21H30N2O4S/c1-26-17-9-5-6-10-18(17)27-15-21-23(11-12-28-21)20(25)13-19(24)22-14-16-7-3-2-4-8-16/h5-6,9-10,16,21H,2-4,7-8,11-15H2,1H3,(H,22,24)
InChIKeyIBGJMUPAOSGEOI-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.06
Rot. Bonds8

About N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide

N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide (PubChem CID 139643557) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide
PubChem CID139643557
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC NameN-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide
SMILESCOc1ccccc1OCC1SCCN1C(=O)CC(=O)NCC1CCCCC1
InChIInChI=1S/C21H30N2O4S/c1-26-17-9-5-6-10-18(17)27-15-21-23(11-12-28-21)20(25)13-19(24)22-14-16-7-3-2-4-8-16/h5-6,9-10,16,21H,2-4,7-8,11-15H2,1H3,(H,22,24)
InChIKeyIBGJMUPAOSGEOI-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide?
The IUPAC name of N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide (CID 139643557) is N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide is COc1ccccc1OCC1SCCN1C(=O)CC(=O)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide?
The InChIKey is IBGJMUPAOSGEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-26-17-9-5-6-10-18(17)27-15-21-23(11-12-28-21)20(25)13-19(24)22-14-16-7-3-2-4-8-16/h5-6,9-10,16,21H,2-4,7-8,11-15H2,1H3,(H,22,24).
What are the key properties of N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide?
N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide has a molecular weight of 406.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide is sourced from PubChem (CID 139643557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).