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

C18H21ClN4O4S3 — CID 3243038

IUPACethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1
InChIInChI=1S/C18H21ClN4O4S3/c1-2-27-18(26)23-7-5-22(6-8-23)16(25)11-28-10-15(24)21-17-20-12(9-29-17)13-3-4-14(19)30-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,20,21,24)
InChIKeyFPIFIFVQRYPQHA-UHFFFAOYSA-N
MW489.04 g/mol
LogP3.50
Rot. Bonds7

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

ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3243038) has the molecular formula C18H21ClN4O4S3 and a molecular weight of 489.04 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3243038
Molecular FormulaC18H21ClN4O4S3
Molecular Weight489.04 g/mol
Exact Mass488.04
IUPAC Nameethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1
InChIInChI=1S/C18H21ClN4O4S3/c1-2-27-18(26)23-7-5-22(6-8-23)16(25)11-28-10-15(24)21-17-20-12(9-29-17)13-3-4-14(19)30-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,20,21,24)
InChIKeyFPIFIFVQRYPQHA-UHFFFAOYSA-N
XLogP3.50
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 3243038) is ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is FPIFIFVQRYPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S3/c1-2-27-18(26)23-7-5-22(6-8-23)16(25)11-28-10-15(24)21-17-20-12(9-29-17)13-3-4-14(19)30-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,20,21,24).
What are the key properties of ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 489.04 g/mol, XLogP of 3.50, 7 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-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3243038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).