N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C18H20N4O4S — CID 154823766

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nnc(N2CC(C(=O)NCc3ccc4c(c3)OCCCO4)CC2=O)s1
InChIInChI=1S/C18H20N4O4S/c1-11-20-21-18(27-11)22-10-13(8-16(22)23)17(24)19-9-12-3-4-14-15(7-12)26-6-2-5-25-14/h3-4,7,13H,2,5-6,8-10H2,1H3,(H,19,24)
InChIKeyQMGVEAWWBKAEPA-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.68
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 154823766) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID154823766
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nnc(N2CC(C(=O)NCc3ccc4c(c3)OCCCO4)CC2=O)s1
InChIInChI=1S/C18H20N4O4S/c1-11-20-21-18(27-11)22-10-13(8-16(22)23)17(24)19-9-12-3-4-14-15(7-12)26-6-2-5-25-14/h3-4,7,13H,2,5-6,8-10H2,1H3,(H,19,24)
InChIKeyQMGVEAWWBKAEPA-UHFFFAOYSA-N
XLogP1.68
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51146905
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792285
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30933533
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155503880
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 154823766) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nnc(N2CC(C(=O)NCc3ccc4c(c3)OCCCO4)CC2=O)s1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QMGVEAWWBKAEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-11-20-21-18(27-11)22-10-13(8-16(22)23)17(24)19-9-12-3-4-14-15(7-12)26-6-2-5-25-14/h3-4,7,13H,2,5-6,8-10H2,1H3,(H,19,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154823766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).