[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

C21H26N2O4S — CID 8733935

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2SC[C@H]2CCCO2)CCCCC1
InChIInChI=1S/C21H26N2O4S/c22-15-21(10-4-1-5-11-21)23-19(24)13-27-20(25)17-8-2-3-9-18(17)28-14-16-7-6-12-26-16/h2-3,8-9,16H,1,4-7,10-14H2,(H,23,24)/t16-/m1/s1
InChIKeyKBUIKXGSCABOMT-MRXNPFEDSA-N
MW402.52 g/mol
LogP3.46
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733935) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733935
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2SC[C@H]2CCCO2)CCCCC1
InChIInChI=1S/C21H26N2O4S/c22-15-21(10-4-1-5-11-21)23-19(24)13-27-20(25)17-8-2-3-9-18(17)28-14-16-7-6-12-26-16/h2-3,8-9,16H,1,4-7,10-14H2,(H,23,24)/t16-/m1/s1
InChIKeyKBUIKXGSCABOMT-MRXNPFEDSA-N
XLogP3.46
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605431
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066807
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46794010
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733935) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is N#CC1(NC(=O)COC(=O)c2ccccc2SC[C@H]2CCCO2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is KBUIKXGSCABOMT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O4S/c22-15-21(10-4-1-5-11-21)23-19(24)13-27-20(25)17-8-2-3-9-18(17)28-14-16-7-6-12-26-16/h2-3,8-9,16H,1,4-7,10-14H2,(H,23,24)/t16-/m1/s1.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).