ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C21H27N3O3S — CID 53061096

IUPACethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)NC2CCCCC2)=Nc2ccccc2N1
InChIInChI=1S/C21H27N3O3S/c1-2-27-21(26)13-16-12-20(24-18-11-7-6-10-17(18)22-16)28-14-19(25)23-15-8-4-3-5-9-15/h6-7,10-12,15,22H,2-5,8-9,13-14H2,1H3,(H,23,25)
InChIKeyZBGXADAIOJYIML-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.16
Rot. Bonds6

About ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061096) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53061096
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)NC2CCCCC2)=Nc2ccccc2N1
InChIInChI=1S/C21H27N3O3S/c1-2-27-21(26)13-16-12-20(24-18-11-7-6-10-17(18)22-16)28-14-19(25)23-15-8-4-3-5-9-15/h6-7,10-12,15,22H,2-5,8-9,13-14H2,1H3,(H,23,25)
InChIKeyZBGXADAIOJYIML-UHFFFAOYSA-N
XLogP4.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061050
ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061089
ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061062
ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061093
ethyl 2-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061138
ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061118
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-cycloheptylacetamide
CID 7633482
ethyl 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylacetate
CID 78760581
N-cyclohexyl-2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2890791
ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066167
ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78507881
N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061096) is ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)NC2CCCCC2)=Nc2ccccc2N1.
What is the InChIKey of ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is ZBGXADAIOJYIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-27-21(26)13-16-12-20(24-18-11-7-6-10-17(18)22-16)28-14-19(25)23-15-8-4-3-5-9-15/h6-7,10-12,15,22H,2-5,8-9,13-14H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 401.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).