tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate

C20H29N3O4S — CID 175441844

IUPACtert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate
SMILESCN(CCCCn1sc(=O)n(Cc2ccccc2)c1=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-17(24)15-21(4)12-8-9-13-23-18(25)22(19(26)28-23)14-16-10-6-5-7-11-16/h5-7,10-11H,8-9,12-15H2,1-4H3
InChIKeyHKCMLCWOAQPXJH-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.17
Rot. Bonds9

About tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate

tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate (PubChem CID 175441844) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate
PubChem CID175441844
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nametert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate
SMILESCN(CCCCn1sc(=O)n(Cc2ccccc2)c1=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-17(24)15-21(4)12-8-9-13-23-18(25)22(19(26)28-23)14-16-10-6-5-7-11-16/h5-7,10-11H,8-9,12-15H2,1-4H3
InChIKeyHKCMLCWOAQPXJH-UHFFFAOYSA-N
XLogP2.17
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-(2-phenylethyl)-1,2,4-thiadiazolidine-3,5-dione;methane
CID 157242048
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
tert-butyl 2-[3-[benzyl(methyl)amino]propylamino]acetate
CID 60680973
tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate
CID 90703669
(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid
CID 129085024
tert-butyl 2-[nonyl(phenylmethoxy)amino]acetate
CID 53238160
4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione
CID 56673933
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
methyl 2-[methyl(3-phenylpropyl)amino]acetate
CID 60697820
tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate
CID 15817341
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate (CID 175441844) is tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate is CN(CCCCn1sc(=O)n(Cc2ccccc2)c1=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate?
The InChIKey is HKCMLCWOAQPXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-20(2,3)27-17(24)15-21(4)12-8-9-13-23-18(25)22(19(26)28-23)14-16-10-6-5-7-11-16/h5-7,10-11H,8-9,12-15H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate?
tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate has a molecular weight of 407.54 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate is sourced from PubChem (CID 175441844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).