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

C20H27N7O — CID 126437669

IUPAC4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(Cc2cccc3nonc23)C1
InChIInChI=1S/C20H27N7O/c1-25-18(14-26-9-2-3-10-26)21-22-20(25)16-7-5-11-27(13-16)12-15-6-4-8-17-19(15)24-28-23-17/h4,6,8,16H,2-3,5,7,9-14H2,1H3/t16-/m0/s1
InChIKeyFJGIFVPZEAFZSJ-INIZCTEOSA-N
MW381.48 g/mol
LogP2.33
Rot. Bonds5

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

4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 126437669) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID126437669
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(Cc2cccc3nonc23)C1
InChIInChI=1S/C20H27N7O/c1-25-18(14-26-9-2-3-10-26)21-22-20(25)16-7-5-11-27(13-16)12-15-6-4-8-17-19(15)24-28-23-17/h4,6,8,16H,2-3,5,7,9-14H2,1H3/t16-/m0/s1
InChIKeyFJGIFVPZEAFZSJ-INIZCTEOSA-N
XLogP2.33
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95869172
3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 95870165
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
4-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 131934227
1-[(2,5-dimethylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70752058
1-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 119068753
1-(furan-3-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 119061305
(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95895747
(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 95874627
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole (CID 126437669) is 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole is Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(Cc2cccc3nonc23)C1.
What is the InChIKey of 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is FJGIFVPZEAFZSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N7O/c1-25-18(14-26-9-2-3-10-26)21-22-20(25)16-7-5-11-27(13-16)12-15-6-4-8-17-19(15)24-28-23-17/h4,6,8,16H,2-3,5,7,9-14H2,1H3/t16-/m0/s1.
What are the key properties of 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 381.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 126437669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).