ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate

C21H25N3O4S — CID 168974694

IUPACethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccc3c(c2)CCCC3)nc1C
InChIInChI=1S/C21H25N3O4S/c1-3-28-20(27)18-13(2)23-21(29-18)24-17(25)10-11-22-19(26)16-9-8-14-6-4-5-7-15(14)12-16/h8-9,12H,3-7,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeySMIUTFCEZXWWEO-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.27
Rot. Bonds7

About ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 168974694) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID168974694
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccc3c(c2)CCCC3)nc1C
InChIInChI=1S/C21H25N3O4S/c1-3-28-20(27)18-13(2)23-21(29-18)24-17(25)10-11-22-19(26)16-9-8-14-6-4-5-7-15(14)12-16/h8-9,12H,3-7,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeySMIUTFCEZXWWEO-UHFFFAOYSA-N
XLogP3.27
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate (CID 168974694) is ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccc3c(c2)CCCC3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is SMIUTFCEZXWWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-28-20(27)18-13(2)23-21(29-18)24-17(25)10-11-22-19(26)16-9-8-14-6-4-5-7-15(14)12-16/h8-9,12H,3-7,10-11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)propanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).