(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine

C17H31N5O2S — CID 95880662

IUPAC(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C17H31N5O2S/c1-14(2)25(23,24)22-11-7-8-15(12-22)17-19-18-16(20(17)3)13-21-9-5-4-6-10-21/h14-15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyQDNUWSIYNJKVCO-HNNXBMFYSA-N
MW369.54 g/mol
LogP1.72
Rot. Bonds5

About (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine

(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine (PubChem CID 95880662) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine
PubChem CID95880662
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C17H31N5O2S/c1-14(2)25(23,24)22-11-7-8-15(12-22)17-19-18-16(20(17)3)13-21-9-5-4-6-10-21/h14-15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyQDNUWSIYNJKVCO-HNNXBMFYSA-N
XLogP1.72
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
The IUPAC name of (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine (CID 95880662) is (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine.
What is the SMILES notation for (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
The canonical SMILES for (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine is CC(C)S(=O)(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1.
What is the InChIKey of (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
The InChIKey is QDNUWSIYNJKVCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31N5O2S/c1-14(2)25(23,24)22-11-7-8-15(12-22)17-19-18-16(20(17)3)13-21-9-5-4-6-10-21/h14-15H,4-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine has a molecular weight of 369.54 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine is sourced from PubChem (CID 95880662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).