2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one

C12H20N4OS — CID 133332964

IUPAC2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nsc(N2CCCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C12H20N4OS/c1-9(2)11(17)15-5-4-6-16(8-7-15)12-13-10(3)14-18-12/h9H,4-8H2,1-3H3
InChIKeySXWPQMVZCMWMDZ-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.54
Rot. Bonds2

About 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 133332964) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID133332964
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nsc(N2CCCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C12H20N4OS/c1-9(2)11(17)15-5-4-6-16(8-7-15)12-13-10(3)14-18-12/h9H,4-8H2,1-3H3
InChIKeySXWPQMVZCMWMDZ-UHFFFAOYSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119894997
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133328044
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71926251
2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 146092856
[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
CID 127369900
2-amino-2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894207
4-amino-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 120565804
(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 128555097
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
CID 119895033
[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434757
2-methyl-1-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
CID 133482860
(2-hydroxyphenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 71980627

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (CID 133332964) is 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one is Cc1nsc(N2CCCN(C(=O)C(C)C)CC2)n1.
What is the InChIKey of 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SXWPQMVZCMWMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9(2)11(17)15-5-4-6-16(8-7-15)12-13-10(3)14-18-12/h9H,4-8H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 268.39 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 133332964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).