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

C19H24FN5O2S — CID 6495947

IUPACN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCC2)n1C
InChIInChI=1S/C19H24FN5O2S/c1-12(21-18(27)14-9-5-6-10-15(14)20)17-23-24-19(25(17)2)28-11-16(26)22-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyBIWBWRJWTMEXRC-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.60
Rot. Bonds7

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

N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 6495947) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID6495947
Molecular FormulaC19H24FN5O2S
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC NameN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCC2)n1C
InChIInChI=1S/C19H24FN5O2S/c1-12(21-18(27)14-9-5-6-10-15(14)20)17-23-24-19(25(17)2)28-11-16(26)22-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyBIWBWRJWTMEXRC-UHFFFAOYSA-N
XLogP2.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 6495947) is N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCC2)n1C.
What is the InChIKey of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is BIWBWRJWTMEXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-12(21-18(27)14-9-5-6-10-15(14)20)17-23-24-19(25(17)2)28-11-16(26)22-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 405.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 6495947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).