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

C21H26N4O5S2 — CID 3239019

IUPACethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1
InChIInChI=1S/C21H26N4O5S2/c1-3-30-21(28)25-10-8-24(9-11-25)19(27)14-31-13-18(26)23-20-22-17(12-32-20)15-4-6-16(29-2)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,22,23,26)
InChIKeyFHHPCRHDVNUTHI-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.79
Rot. Bonds8

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

ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3239019) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3239019
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Nameethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1
InChIInChI=1S/C21H26N4O5S2/c1-3-30-21(28)25-10-8-24(9-11-25)19(27)14-31-13-18(26)23-20-22-17(12-32-20)15-4-6-16(29-2)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,22,23,26)
InChIKeyFHHPCRHDVNUTHI-UHFFFAOYSA-N
XLogP2.79
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 3239019) is ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is FHHPCRHDVNUTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-3-30-21(28)25-10-8-24(9-11-25)19(27)14-31-13-18(26)23-20-22-17(12-32-20)15-4-6-16(29-2)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,22,23,26).
What are the key properties of ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3239019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).