[2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone

C24H39N3OS — CID 123189309

IUPAC[2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone
SMILESO=C(C1CCCCCCC1)N1CCCC1c1nnc(C2CCCCCCCC2)s1
InChIInChI=1S/C24H39N3OS/c28-24(20-15-10-6-3-7-11-16-20)27-18-12-17-21(27)23-26-25-22(29-23)19-13-8-4-1-2-5-9-14-19/h19-21H,1-18H2
InChIKeyMZYYPLXEMUYULI-UHFFFAOYSA-N
MW417.66 g/mol
LogP6.78
Rot. Bonds3

About [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone

[2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone (PubChem CID 123189309) has the molecular formula C24H39N3OS and a molecular weight of 417.66 g/mol. Its IUPAC name is [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone.

Molecular Properties

Compound Name[2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone
PubChem CID123189309
Molecular FormulaC24H39N3OS
Molecular Weight417.66 g/mol
Exact Mass417.28
IUPAC Name[2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone
SMILESO=C(C1CCCCCCC1)N1CCCC1c1nnc(C2CCCCCCCC2)s1
InChIInChI=1S/C24H39N3OS/c28-24(20-15-10-6-3-7-11-16-20)27-18-12-17-21(27)23-26-25-22(29-23)19-13-8-4-1-2-5-9-14-19/h19-21H,1-18H2
InChIKeyMZYYPLXEMUYULI-UHFFFAOYSA-N
XLogP6.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072237
cyclononyl-[(2S)-2-(5-cyclononyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methanone
CID 139318083
cyclohexyl-[(3R)-3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]methanone
CID 51896016
cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 139317400
1-[(2S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 118359435
cyclohexyl-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002505
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53017114
cyclohexyl-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002506
[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone
CID 123339088
(2S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 95154853
N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53006707
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043

Frequently Asked Questions

What is the IUPAC name of [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone?
The IUPAC name of [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone (CID 123189309) is [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone.
What is the SMILES notation for [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone?
The canonical SMILES for [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone is O=C(C1CCCCCCC1)N1CCCC1c1nnc(C2CCCCCCCC2)s1.
What is the InChIKey of [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone?
The InChIKey is MZYYPLXEMUYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3OS/c28-24(20-15-10-6-3-7-11-16-20)27-18-12-17-21(27)23-26-25-22(29-23)19-13-8-4-1-2-5-9-14-19/h19-21H,1-18H2.
What are the key properties of [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone?
[2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone has a molecular weight of 417.66 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone is sourced from PubChem (CID 123189309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).