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

C22H28N4O4S2 — CID 3623259

IUPACethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-4-30-22(29)26-9-7-25(8-10-26)20(28)14-31-13-19(27)24-21-23-18(12-32-21)17-6-5-15(2)11-16(17)3/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,23,24,27)
InChIKeyVNXGAEOBTNXUGO-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.40
Rot. Bonds7

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

ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3623259) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3623259
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Nameethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-4-30-22(29)26-9-7-25(8-10-26)20(28)14-31-13-19(27)24-21-23-18(12-32-21)17-6-5-15(2)11-16(17)3/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,23,24,27)
InChIKeyVNXGAEOBTNXUGO-UHFFFAOYSA-N
XLogP3.40
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 3623259) is ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is VNXGAEOBTNXUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-4-30-22(29)26-9-7-25(8-10-26)20(28)14-31-13-19(27)24-21-23-18(12-32-21)17-6-5-15(2)11-16(17)3/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,23,24,27).
What are the key properties of ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 3.40, 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-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3623259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).