N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H22N4O4S — CID 9361695

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(CN2CCCC2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O4S/c1-12(13-4-5-14-15(8-13)25-11-24-14)19-16(23)10-27-18-21-20-17(26-18)9-22-6-2-3-7-22/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,19,23)/t12-/m1/s1
InChIKeyVSETZXJDOXOPLS-GFCCVEGCSA-N
MW390.47 g/mol
LogP2.36
Rot. Bonds7

About N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9361695) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9361695
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(CN2CCCC2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O4S/c1-12(13-4-5-14-15(8-13)25-11-24-14)19-16(23)10-27-18-21-20-17(26-18)9-22-6-2-3-7-22/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,19,23)/t12-/m1/s1
InChIKeyVSETZXJDOXOPLS-GFCCVEGCSA-N
XLogP2.36
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9361695) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C[C@@H](NC(=O)CSc1nnc(CN2CCCC2)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VSETZXJDOXOPLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-12(13-4-5-14-15(8-13)25-11-24-14)19-16(23)10-27-18-21-20-17(26-18)9-22-6-2-3-7-22/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,19,23)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9361695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).