ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C26H29N3O3S — CID 127048459

IUPACethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H29N3O3S/c1-2-32-25(31)24-23(21-11-7-4-8-12-21)28-26(33-24)27-22(30)18-29-15-13-20(14-16-29)17-19-9-5-3-6-10-19/h3-12,20H,2,13-18H2,1H3,(H,27,28,30)
InChIKeyNVOWNIMUURHXEM-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.88
Rot. Bonds8

About ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 127048459) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID127048459
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Nameethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H29N3O3S/c1-2-32-25(31)24-23(21-11-7-4-8-12-21)28-26(33-24)27-22(30)18-29-15-13-20(14-16-29)17-19-9-5-3-6-10-19/h3-12,20H,2,13-18H2,1H3,(H,27,28,30)
InChIKeyNVOWNIMUURHXEM-UHFFFAOYSA-N
XLogP4.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 127048459) is ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is NVOWNIMUURHXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-2-32-25(31)24-23(21-11-7-4-8-12-21)28-26(33-24)27-22(30)18-29-15-13-20(14-16-29)17-19-9-5-3-6-10-19/h3-12,20H,2,13-18H2,1H3,(H,27,28,30).
What are the key properties of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 127048459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).