ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C15H21N3O3S3 — CID 504134

IUPACethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCCCC2)n1
InChIInChI=1S/C15H21N3O3S3/c1-2-21-13(20)8-11-9-23-14(16-11)17-12(19)10-24-15(22)18-6-4-3-5-7-18/h9H,2-8,10H2,1H3,(H,16,17,19)
InChIKeyBGIWEJFMIYTALE-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 504134) has the molecular formula C15H21N3O3S3 and a molecular weight of 387.55 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID504134
Molecular FormulaC15H21N3O3S3
Molecular Weight387.55 g/mol
Exact Mass387.07
IUPAC Nameethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCCCC2)n1
InChIInChI=1S/C15H21N3O3S3/c1-2-21-13(20)8-11-9-23-14(16-11)17-12(19)10-24-15(22)18-6-4-3-5-7-18/h9H,2-8,10H2,1H3,(H,16,17,19)
InChIKeyBGIWEJFMIYTALE-UHFFFAOYSA-N
XLogP2.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-{[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino}-5-oxopentanoic acid
CID 2814004
Ethyl {2-[(4-morpholinylacetyl)amino]-1,3-thiazol-4-yl}acetate
CID 6470921
Ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145085
Ethyl [2-(butanoylamino)-1,3-thiazol-4-yl]acetate
CID 2253148
Ethyl {2-[(2,2-dimethylpropanoyl)amino]-1,3-thiazol-4-yl}acetate
CID 732359
[2-(2,2-Dimethyl-butyrylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 787338
Ethyl (2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 6464413
2-[[2-(1-Piperidinyl)acetyl]amino]-4-carbethoxymethylthiazol e
CID 6468523
Ethyl 2-formamidothiazol-4-acetate
CID 688091
Ethyl 2-(2-(2-aminoacetamido)thiazol-4-yl)acetate
CID 54551034
Ethyl 2-[2-(propanoylamino)-1,3-thiazol-4-yl]acetate
CID 732358
Ethyl {2-[(propylcarbamoyl)amino]-1,3-thiazol-4-yl}acetate
CID 1586081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 504134) is ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCCCC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is BGIWEJFMIYTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S3/c1-2-21-13(20)8-11-9-23-14(16-11)17-12(19)10-24-15(22)18-6-4-3-5-7-18/h9H,2-8,10H2,1H3,(H,16,17,19).
What are the key properties of ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 387.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).