ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate

C14H20N6O2S — CID 120905540

IUPACethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCN(Cc3cnc(N)s3)CC2)n1
InChIInChI=1S/C14H20N6O2S/c1-2-22-13(21)12-17-11(18-19-12)9-3-5-20(6-4-9)8-10-7-16-14(15)23-10/h7,9H,2-6,8H2,1H3,(H2,15,16)(H,17,18,19)
InChIKeySXSGCDOARPNKJP-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.40
Rot. Bonds5

About ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 120905540) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID120905540
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Nameethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCN(Cc3cnc(N)s3)CC2)n1
InChIInChI=1S/C14H20N6O2S/c1-2-22-13(21)12-17-11(18-19-12)9-3-5-20(6-4-9)8-10-7-16-14(15)23-10/h7,9H,2-6,8H2,1H3,(H2,15,16)(H,17,18,19)
InChIKeySXSGCDOARPNKJP-UHFFFAOYSA-N
XLogP1.40
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate (CID 120905540) is ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CCN(Cc3cnc(N)s3)CC2)n1.
What is the InChIKey of ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is SXSGCDOARPNKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-2-22-13(21)12-17-11(18-19-12)9-3-5-20(6-4-9)8-10-7-16-14(15)23-10/h7,9H,2-6,8H2,1H3,(H2,15,16)(H,17,18,19).
What are the key properties of ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 120905540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).