2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide

C21H30N4O2S — CID 652129

IUPAC2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)23-18(26)14-25-17-11-7-6-10-16(17)22-20(25)28-15-19(27)24-12-8-4-5-9-13-24/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,23,26)
InChIKeyUYLGPURYACAJMF-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.45
Rot. Bonds5

About 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide

2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide (PubChem CID 652129) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide
PubChem CID652129
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)23-18(26)14-25-17-11-7-6-10-16(17)22-20(25)28-15-19(27)24-12-8-4-5-9-13-24/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,23,26)
InChIKeyUYLGPURYACAJMF-UHFFFAOYSA-N
XLogP3.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide (CID 652129) is 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide?
The InChIKey is UYLGPURYACAJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-21(2,3)23-18(26)14-25-17-11-7-6-10-16(17)22-20(25)28-15-19(27)24-12-8-4-5-9-13-24/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,23,26).
What are the key properties of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide?
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide has a molecular weight of 402.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 652129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).