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

C20H26BrN5O2S — CID 6495946

IUPAC2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H26BrN5O2S/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)
InChIKeyRVJXSGSFLMJVRI-UHFFFAOYSA-N
MW480.43 g/mol
LogP3.70
Rot. Bonds8

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

2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6495946) has the molecular formula C20H26BrN5O2S and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID6495946
Molecular FormulaC20H26BrN5O2S
Molecular Weight480.43 g/mol
Exact Mass479.10
IUPAC Name2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H26BrN5O2S/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)
InChIKeyRVJXSGSFLMJVRI-UHFFFAOYSA-N
XLogP3.70
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6495946) is 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is RVJXSGSFLMJVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2S/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 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 480.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6495946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).