N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide

C16H24N2O4S — CID 50877691

IUPACN-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide
SMILESCCNC(=O)C(CCSC)N1C(=O)C2C3CC4C(OC1C42)C3O
InChIInChI=1S/C16H24N2O4S/c1-3-17-14(20)9(4-5-23-2)18-15(21)10-7-6-8-11(10)16(18)22-13(8)12(7)19/h7-13,16,19H,3-6H2,1-2H3,(H,17,20)
InChIKeyYEGPRZZTUXGMQH-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.05
Rot. Bonds6

About N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide

N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide (PubChem CID 50877691) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide
PubChem CID50877691
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC NameN-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide
SMILESCCNC(=O)C(CCSC)N1C(=O)C2C3CC4C(OC1C42)C3O
InChIInChI=1S/C16H24N2O4S/c1-3-17-14(20)9(4-5-23-2)18-15(21)10-7-6-8-11(10)16(18)22-13(8)12(7)19/h7-13,16,19H,3-6H2,1-2H3,(H,17,20)
InChIKeyYEGPRZZTUXGMQH-UHFFFAOYSA-N
XLogP0.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)propanamide
CID 50877680
N-ethyl-4-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)butanamide
CID 50877554
2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-N,N-dimethyl-3-phenylpropanamide
CID 50877674
N,N-diethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)acetamide
CID 50877620
5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859585
(2R)-2-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoic acid
CID 124867686
(2R)-2-[(1R,2S,6R,7S,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoate
CID 18389612
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethyl-4-methylsulfanylbutanamide
CID 50740238
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide
CID 50740240
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 55592194
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
CID 50740192

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide?
The IUPAC name of N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide (CID 50877691) is N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide is CCNC(=O)C(CCSC)N1C(=O)C2C3CC4C(OC1C42)C3O.
What is the InChIKey of N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide?
The InChIKey is YEGPRZZTUXGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-3-17-14(20)9(4-5-23-2)18-15(21)10-7-6-8-11(10)16(18)22-13(8)12(7)19/h7-13,16,19H,3-6H2,1-2H3,(H,17,20).
What are the key properties of N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide?
N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide has a molecular weight of 340.45 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 50877691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).