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

C20H26FN5O2S — CID 6495948

IUPACN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C20H26FN5O2S/c1-3-26-18(13(2)22-19(28)15-10-6-7-11-16(15)21)24-25-20(26)29-12-17(27)23-14-8-4-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyFCUQPLFMTMLXIR-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.08
Rot. Bonds8

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

N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 6495948) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID6495948
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC NameN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C20H26FN5O2S/c1-3-26-18(13(2)22-19(28)15-10-6-7-11-16(15)21)24-25-20(26)29-12-17(27)23-14-8-4-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyFCUQPLFMTMLXIR-UHFFFAOYSA-N
XLogP3.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.08
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-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 6495948) is N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1F.
What is the InChIKey of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is FCUQPLFMTMLXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-3-26-18(13(2)22-19(28)15-10-6-7-11-16(15)21)24-25-20(26)29-12-17(27)23-14-8-4-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 419.53 g/mol, XLogP of 3.08, 8 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-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 6495948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).