ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

C21H26N4O4S2 — CID 4153815

IUPACethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)c(C)s2)CC1
InChIInChI=1S/C21H26N4O4S2/c1-3-29-21(28)25-11-9-24(10-12-25)18(27)14-30-13-17(26)22-20-23-19(15(2)31-20)16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3,(H,22,23,26)
InChIKeyVXDRMYRXYDOONX-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.09
Rot. Bonds7

About ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 4153815) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID4153815
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Nameethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)c(C)s2)CC1
InChIInChI=1S/C21H26N4O4S2/c1-3-29-21(28)25-11-9-24(10-12-25)18(27)14-30-13-17(26)22-20-23-19(15(2)31-20)16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3,(H,22,23,26)
InChIKeyVXDRMYRXYDOONX-UHFFFAOYSA-N
XLogP3.09
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333647
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 4151155
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4122784
N-(4,5-diphenyl-1,3-thiazol-2-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 3285480
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
2-(2-ethoxyphenoxy)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 16644162
2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17373740
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3256513
methyl N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 1220478
2-cyano-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19173139
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19178456
1-acetyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6464404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 4153815) is ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)c(C)s2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is VXDRMYRXYDOONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-3-29-21(28)25-11-9-24(10-12-25)18(27)14-30-13-17(26)22-20-23-19(15(2)31-20)16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3,(H,22,23,26).
What are the key properties of ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 462.60 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 4153815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).