N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C21H28FN5O2S — CID 17019601

IUPACN-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCC(Sc1nnc(CNC(=O)c2ccccc2F)n1CC)C(=O)NC1CCCC1
InChIInChI=1S/C21H28FN5O2S/c1-3-17(20(29)24-14-9-5-6-10-14)30-21-26-25-18(27(21)4-2)13-23-19(28)15-11-7-8-12-16(15)22/h7-8,11-12,14,17H,3-6,9-10,13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLVBITZCZYMDDHN-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.30
Rot. Bonds9

About N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 17019601) has the molecular formula C21H28FN5O2S and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID17019601
Molecular FormulaC21H28FN5O2S
Molecular Weight433.55 g/mol
Exact Mass433.19
IUPAC NameN-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCC(Sc1nnc(CNC(=O)c2ccccc2F)n1CC)C(=O)NC1CCCC1
InChIInChI=1S/C21H28FN5O2S/c1-3-17(20(29)24-14-9-5-6-10-14)30-21-26-25-18(27(21)4-2)13-23-19(28)15-11-7-8-12-16(15)22/h7-8,11-12,14,17H,3-6,9-10,13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLVBITZCZYMDDHN-UHFFFAOYSA-N
XLogP3.30
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126073381
N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 40932552
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 6495166
N-[[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 41008403
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126357896
N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126058010
N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 41020078
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(2-fluorophenyl)methyl]benzamide
CID 4856609
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 63313317
N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 135477445
2-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3956130
(2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 95140201

Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 17019601) is N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is CCC(Sc1nnc(CNC(=O)c2ccccc2F)n1CC)C(=O)NC1CCCC1.
What is the InChIKey of N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is LVBITZCZYMDDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S/c1-3-17(20(29)24-14-9-5-6-10-14)30-21-26-25-18(27(21)4-2)13-23-19(28)15-11-7-8-12-16(15)22/h7-8,11-12,14,17H,3-6,9-10,13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 433.55 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 17019601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).