ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate

C17H23N5O3S — CID 2341001

IUPACethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc3nc(C)cc(C)n23)C1
InChIInChI=1S/C17H23N5O3S/c1-4-25-15(24)13-6-5-7-21(9-13)14(23)10-26-17-20-19-16-18-11(2)8-12(3)22(16)17/h8,13H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyCDGJDHURCACSQH-ZDUSSCGKSA-N
MW377.47 g/mol
LogP1.63
Rot. Bonds5

About ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 2341001) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID2341001
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Nameethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc3nc(C)cc(C)n23)C1
InChIInChI=1S/C17H23N5O3S/c1-4-25-15(24)13-6-5-7-21(9-13)14(23)10-26-17-20-19-16-18-11(2)8-12(3)22(16)17/h8,13H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyCDGJDHURCACSQH-ZDUSSCGKSA-N
XLogP1.63
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate (CID 2341001) is ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc3nc(C)cc(C)n23)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is CDGJDHURCACSQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-25-15(24)13-6-5-7-21(9-13)14(23)10-26-17-20-19-16-18-11(2)8-12(3)22(16)17/h8,13H,4-7,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 2341001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).