cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone

C13H20N4O2S — CID 133499006

IUPACcyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOCc1nsc(N2CCCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H20N4O2S/c1-19-9-11-14-13(20-15-11)17-6-2-5-16(7-8-17)12(18)10-3-4-10/h10H,2-9H2,1H3
InChIKeyLIYPZGFCTKFXBK-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.13
Rot. Bonds4

About cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 133499006) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID133499006
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Namecyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOCc1nsc(N2CCCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H20N4O2S/c1-19-9-11-14-13(20-15-11)17-6-2-5-16(7-8-17)12(18)10-3-4-10/h10H,2-9H2,1H3
InChIKeyLIYPZGFCTKFXBK-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 165435103
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119899809
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71926251
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
[1-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]-piperidin-1-ylmethanone
CID 172899870
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
3-(methoxymethyl)-5-(4-methylpiperazin-1-yl)-1,2,4-thiadiazole
CID 175647986

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (CID 133499006) is cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is COCc1nsc(N2CCCN(C(=O)C3CC3)CC2)n1.
What is the InChIKey of cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LIYPZGFCTKFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-19-9-11-14-13(20-15-11)17-6-2-5-16(7-8-17)12(18)10-3-4-10/h10H,2-9H2,1H3.
What are the key properties of cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 296.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).