N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

C17H19N5O4S — CID 22513598

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C17H19N5O4S/c1-21(16-19-20-17(27-16)22-6-2-3-15(22)24)9-14(23)18-8-11-4-5-12-13(7-11)26-10-25-12/h4-5,7H,2-3,6,8-10H2,1H3,(H,18,23)
InChIKeySPRMVNVAIAPLPV-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.15
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (PubChem CID 22513598) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
PubChem CID22513598
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C17H19N5O4S/c1-21(16-19-20-17(27-16)22-6-2-3-15(22)24)9-14(23)18-8-11-4-5-12-13(7-11)26-10-25-12/h4-5,7H,2-3,6,8-10H2,1H3,(H,18,23)
InChIKeySPRMVNVAIAPLPV-UHFFFAOYSA-N
XLogP1.15
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[methyl-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 20958250
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958285
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-oxopyrrolidin-1-yl)anilino]acetamide
CID 26542953
N-(4-methoxyphenyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 22513587
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 39968099
N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 20958112
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 20958090
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18093380
1-[5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513644
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
CID 53195813
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584418
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9260785

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (CID 22513598) is N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is CN(CC(=O)NCc1ccc2c(c1)OCO2)c1nnc(N2CCCC2=O)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The InChIKey is SPRMVNVAIAPLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-21(16-19-20-17(27-16)22-6-2-3-15(22)24)9-14(23)18-8-11-4-5-12-13(7-11)26-10-25-12/h4-5,7H,2-3,6,8-10H2,1H3,(H,18,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide has a molecular weight of 389.44 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is sourced from PubChem (CID 22513598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).