ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C15H25N5O3S — CID 2542685

IUPACethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(C(C)C)n2N)CC1
InChIInChI=1S/C15H25N5O3S/c1-4-23-14(22)11-5-7-19(8-6-11)12(21)9-24-15-18-17-13(10(2)3)20(15)16/h10-11H,4-9,16H2,1-3H3
InChIKeyRQSHAFNTGBMZJT-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.01
Rot. Bonds6

About ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 2542685) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID2542685
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Nameethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(C(C)C)n2N)CC1
InChIInChI=1S/C15H25N5O3S/c1-4-23-14(22)11-5-7-19(8-6-11)12(21)9-24-15-18-17-13(10(2)3)20(15)16/h10-11H,4-9,16H2,1-3H3
InChIKeyRQSHAFNTGBMZJT-UHFFFAOYSA-N
XLogP1.01
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 2542685) is ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nnc(C(C)C)n2N)CC1.
What is the InChIKey of ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is RQSHAFNTGBMZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-4-23-14(22)11-5-7-19(8-6-11)12(21)9-24-15-18-17-13(10(2)3)20(15)16/h10-11H,4-9,16H2,1-3H3.
What are the key properties of ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2542685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).