N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide

C21H26FN5O3S — CID 166433353

IUPACN-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(F)cc(-n2cc(C(=O)N3CCC(S(C)(=O)=NC(=O)C4CC4C)CC3)nn2)c1
InChIInChI=1S/C21H26FN5O3S/c1-13-8-15(22)11-16(9-13)27-12-19(23-25-27)21(29)26-6-4-17(5-7-26)31(3,30)24-20(28)18-10-14(18)2/h8-9,11-12,14,17-18H,4-7,10H2,1-3H3
InChIKeyTVLVHMQOWSFGQT-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.60
Rot. Bonds4

About N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide

N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide (PubChem CID 166433353) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide
PubChem CID166433353
Molecular FormulaC21H26FN5O3S
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC NameN-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(F)cc(-n2cc(C(=O)N3CCC(S(C)(=O)=NC(=O)C4CC4C)CC3)nn2)c1
InChIInChI=1S/C21H26FN5O3S/c1-13-8-15(22)11-16(9-13)27-12-19(23-25-27)21(29)26-6-4-17(5-7-26)31(3,30)24-20(28)18-10-14(18)2/h8-9,11-12,14,17-18H,4-7,10H2,1-3H3
InChIKeyTVLVHMQOWSFGQT-UHFFFAOYSA-N
XLogP2.60
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489698
6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl-[1-(3-fluoro-5-methylphenyl)triazol-4-yl]methanone
CID 154786398
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
(4-aminopiperidin-1-yl)-[1-(4-fluorophenyl)triazol-4-yl]methanone
CID 53491083
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119518752
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489562
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide
CID 167915046
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide (CID 166433353) is N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide is Cc1cc(F)cc(-n2cc(C(=O)N3CCC(S(C)(=O)=NC(=O)C4CC4C)CC3)nn2)c1.
What is the InChIKey of N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide?
The InChIKey is TVLVHMQOWSFGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S/c1-13-8-15(22)11-16(9-13)27-12-19(23-25-27)21(29)26-6-4-17(5-7-26)31(3,30)24-20(28)18-10-14(18)2/h8-9,11-12,14,17-18H,4-7,10H2,1-3H3.
What are the key properties of N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide?
N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 166433353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).