N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide

C23H33FN6O2S — CID 46443649

IUPACN,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cn2nc(-c3ccc(F)cc3)n(CC3CCCO3)c2=S)CC1
InChIInChI=1S/C23H33FN6O2S/c1-3-27(4-2)22(31)28-13-11-26(12-14-28)17-30-23(33)29(16-20-6-5-15-32-20)21(25-30)18-7-9-19(24)10-8-18/h7-10,20H,3-6,11-17H2,1-2H3
InChIKeyQIFKKIYFKJGAOP-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.44
Rot. Bonds7

About N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide

N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide (PubChem CID 46443649) has the molecular formula C23H33FN6O2S and a molecular weight of 476.62 g/mol. Its IUPAC name is N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide
PubChem CID46443649
Molecular FormulaC23H33FN6O2S
Molecular Weight476.62 g/mol
Exact Mass476.24
IUPAC NameN,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cn2nc(-c3ccc(F)cc3)n(CC3CCCO3)c2=S)CC1
InChIInChI=1S/C23H33FN6O2S/c1-3-27(4-2)22(31)28-13-11-26(12-14-28)17-30-23(33)29(16-20-6-5-15-32-20)21(25-30)18-7-9-19(24)10-8-18/h7-10,20H,3-6,11-17H2,1-2H3
InChIKeyQIFKKIYFKJGAOP-UHFFFAOYSA-N
XLogP3.44
TPSA58.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 124839097
[4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 25353090
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 2342737
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
CID 46813313
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2480344
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 43047296
[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55861881
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42975549
2-(4-fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073470
N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide
CID 46443562

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide (CID 46443649) is N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(Cn2nc(-c3ccc(F)cc3)n(CC3CCCO3)c2=S)CC1.
What is the InChIKey of N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide?
The InChIKey is QIFKKIYFKJGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O2S/c1-3-27(4-2)22(31)28-13-11-26(12-14-28)17-30-23(33)29(16-20-6-5-15-32-20)21(25-30)18-7-9-19(24)10-8-18/h7-10,20H,3-6,11-17H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide?
N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46443649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).