2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H28N4O2S — CID 3299872

IUPAC2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILES[H]/N=c1\sc(C(CC)CC)nn1CC(=O)c1cc(C)n(CCOC)c1C
InChIInChI=1S/C18H28N4O2S/c1-6-14(7-2)17-20-22(18(19)25-17)11-16(23)15-10-12(3)21(13(15)4)8-9-24-5/h10,14,19H,6-9,11H2,1-5H3/b19-18-
InChIKeyLJFIDIDUNKCEAR-HNENSFHCSA-N
MW364.52 g/mol
LogP3.28
Rot. Bonds9

About 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 3299872) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID3299872
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILES[H]/N=c1\sc(C(CC)CC)nn1CC(=O)c1cc(C)n(CCOC)c1C
InChIInChI=1S/C18H28N4O2S/c1-6-14(7-2)17-20-22(18(19)25-17)11-16(23)15-10-12(3)21(13(15)4)8-9-24-5/h10,14,19H,6-9,11H2,1-5H3/b19-18-
InChIKeyLJFIDIDUNKCEAR-HNENSFHCSA-N
XLogP3.28
TPSA72.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2200749
2-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]-6-propyl-1H-pyrimidin-4-one
CID 135415517
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415551
4-amino-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135398954
4-Amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 2543712
3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455626
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-imino-1,3-thiazol-3-yl)ethanone
CID 8933374
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797570
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650383
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2652077
3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8624650
3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 16299186

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 3299872) is 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is [H]/N=c1\sc(C(CC)CC)nn1CC(=O)c1cc(C)n(CCOC)c1C.
What is the InChIKey of 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is LJFIDIDUNKCEAR-HNENSFHCSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-6-14(7-2)17-20-22(18(19)25-17)11-16(23)15-10-12(3)21(13(15)4)8-9-24-5/h10,14,19H,6-9,11H2,1-5H3/b19-18-.
What are the key properties of 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 364.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-5-pentan-3-yl-1,3,4-thiadiazol-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 3299872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).