1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine

C21H26FN5OS — CID 45201374

IUPAC1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
SMILESCN(Cc1ccc(Sc2nncn2C)o1)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C21H26FN5OS/c1-25(14-18-9-10-20(28-18)29-21-24-23-15-26(21)2)17-7-5-11-27(13-17)12-16-6-3-4-8-19(16)22/h3-4,6,8-10,15,17H,5,7,11-14H2,1-2H3
InChIKeyNRQOPZXNHZMNBV-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.79
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine

1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine (PubChem CID 45201374) has the molecular formula C21H26FN5OS and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
PubChem CID45201374
Molecular FormulaC21H26FN5OS
Molecular Weight415.54 g/mol
Exact Mass415.18
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
SMILESCN(Cc1ccc(Sc2nncn2C)o1)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C21H26FN5OS/c1-25(14-18-9-10-20(28-18)29-21-24-23-15-26(21)2)17-7-5-11-27(13-17)12-16-6-3-4-8-19(16)22/h3-4,6,8-10,15,17H,5,7,11-14H2,1-2H3
InChIKeyNRQOPZXNHZMNBV-UHFFFAOYSA-N
XLogP3.79
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791341
(3R)-1-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-amine
CID 51633841
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42594612
2-[2-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]phenoxy]ethanol
CID 45209442
N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide
CID 169419257
2-ethoxy-6-[[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]phenol
CID 92770229
1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
CID 45215511
1-(2-aminoethyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyltriazole-4-carboxamide
CID 95894612
1-(2-aminoethyl)-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyltriazole-4-carboxamide
CID 56911407
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42164472
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 26326522
N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethylpyrazine-2-carboxamide
CID 42459876

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine (CID 45201374) is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine is CN(Cc1ccc(Sc2nncn2C)o1)C1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine?
The InChIKey is NRQOPZXNHZMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5OS/c1-25(14-18-9-10-20(28-18)29-21-24-23-15-26(21)2)17-7-5-11-27(13-17)12-16-6-3-4-8-19(16)22/h3-4,6,8-10,15,17H,5,7,11-14H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine?
1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine has a molecular weight of 415.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine is sourced from PubChem (CID 45201374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).