(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine

C17H25N5O3S — CID 97076108

IUPAC(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine
SMILESCn1cnnc1[C@H]1CCCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)C1
InChIInChI=1S/C17H25N5O3S/c1-20-13-18-19-17(20)14-5-4-8-21(11-14)12-15-6-7-16(25-15)26(23,24)22-9-2-3-10-22/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m0/s1
InChIKeyDXWCFZNLOVQJKA-AWEZNQCLSA-N
MW379.49 g/mol
LogP1.57
Rot. Bonds5

About (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine

(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine (PubChem CID 97076108) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine
PubChem CID97076108
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine
SMILESCn1cnnc1[C@H]1CCCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)C1
InChIInChI=1S/C17H25N5O3S/c1-20-13-18-19-17(20)14-5-4-8-21(11-14)12-15-6-7-16(25-15)26(23,24)22-9-2-3-10-22/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m0/s1
InChIKeyDXWCFZNLOVQJKA-AWEZNQCLSA-N
XLogP1.57
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-3-ol
CID 111123221
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
CID 94159166
(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 51983555
5-(3-chlorophenyl)-2-[[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 97076109
1-propan-2-yl-4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazine
CID 86993095
(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
CID 94061099
(3S)-1-(cyclopropylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 95821575
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 94061095
5-methyl-3-[[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 47038783
[(2R)-1-[[(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 96528122
(2R)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine-2-carboxamide
CID 94178041
(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910850

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine?
The IUPAC name of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine (CID 97076108) is (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine.
What is the SMILES notation for (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine?
The canonical SMILES for (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine is Cn1cnnc1[C@H]1CCCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)C1.
What is the InChIKey of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine?
The InChIKey is DXWCFZNLOVQJKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-20-13-18-19-17(20)14-5-4-8-21(11-14)12-15-6-7-16(25-15)26(23,24)22-9-2-3-10-22/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine?
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine has a molecular weight of 379.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine is sourced from PubChem (CID 97076108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).