N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C21H28FN5O2S — CID 6500179

IUPACN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H28FN5O2S/c1-14(2)27-18(12-23-20(29)16-10-6-7-11-17(16)22)25-26-21(27)30-13-19(28)24-15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyYCMRJIPIZYMGSR-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.47
Rot. Bonds8

About N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 6500179) has the molecular formula C21H28FN5O2S and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID6500179
Molecular FormulaC21H28FN5O2S
Molecular Weight433.55 g/mol
Exact Mass433.19
IUPAC NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H28FN5O2S/c1-14(2)27-18(12-23-20(29)16-10-6-7-11-17(16)22)25-26-21(27)30-13-19(28)24-15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyYCMRJIPIZYMGSR-UHFFFAOYSA-N
XLogP3.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 6500179) is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is YCMRJIPIZYMGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S/c1-14(2)27-18(12-23-20(29)16-10-6-7-11-17(16)22)25-26-21(27)30-13-19(28)24-15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 433.55 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 6500179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).