2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole

C17H27N7S — CID 95889303

IUPAC2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole
SMILESCCc1nnc(N2CCC[C@@H](c3nnc(CN4CCCC4)n3C)C2)s1
InChIInChI=1S/C17H27N7S/c1-3-15-19-21-17(25-15)24-10-6-7-13(11-24)16-20-18-14(22(16)2)12-23-8-4-5-9-23/h13H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyXXNLSYKGGCKUNU-CYBMUJFWSA-N
MW361.52 g/mol
LogP2.21
Rot. Bonds5

About 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole

2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 95889303) has the molecular formula C17H27N7S and a molecular weight of 361.52 g/mol. Its IUPAC name is 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID95889303
Molecular FormulaC17H27N7S
Molecular Weight361.52 g/mol
Exact Mass361.20
IUPAC Name2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole
SMILESCCc1nnc(N2CCC[C@@H](c3nnc(CN4CCCC4)n3C)C2)s1
InChIInChI=1S/C17H27N7S/c1-3-15-19-21-17(25-15)24-10-6-7-13(11-24)16-20-18-14(22(16)2)12-23-8-4-5-9-23/h13H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyXXNLSYKGGCKUNU-CYBMUJFWSA-N
XLogP2.21
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
4-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 95874854
2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70756476
[2-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazol-4-yl]methanol
CID 95860685
4-ethyl-6-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70724784
2-methyl-3-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine
CID 95868132
(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 95891569
1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70733541
2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 95868121
5-fluoro-2-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 95873641
5-methoxy-2-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70711406
4-[[5-[(3R)-1-ethylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95873162

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole (CID 95889303) is 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole is CCc1nnc(N2CCC[C@@H](c3nnc(CN4CCCC4)n3C)C2)s1.
What is the InChIKey of 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is XXNLSYKGGCKUNU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N7S/c1-3-15-19-21-17(25-15)24-10-6-7-13(11-24)16-20-18-14(22(16)2)12-23-8-4-5-9-23/h13H,3-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole?
2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 361.52 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 95889303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).