[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone

C11H15N7OS — CID 127369900

IUPAC[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
SMILESCc1nsc(N2CCCN(C(=O)c3cn[nH]n3)CC2)n1
InChIInChI=1S/C11H15N7OS/c1-8-13-11(20-15-8)18-4-2-3-17(5-6-18)10(19)9-7-12-16-14-9/h7H,2-6H2,1H3,(H,12,14,16)
InChIKeyOZWVCCNQDPSHGH-UHFFFAOYSA-N
MW293.36 g/mol
LogP0.32
Rot. Bonds2

About [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone

[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 127369900) has the molecular formula C11H15N7OS and a molecular weight of 293.36 g/mol. Its IUPAC name is [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID127369900
Molecular FormulaC11H15N7OS
Molecular Weight293.36 g/mol
Exact Mass293.11
IUPAC Name[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
SMILESCc1nsc(N2CCCN(C(=O)c3cn[nH]n3)CC2)n1
InChIInChI=1S/C11H15N7OS/c1-8-13-11(20-15-8)18-4-2-3-17(5-6-18)10(19)9-7-12-16-14-9/h7H,2-6H2,1H3,(H,12,14,16)
InChIKeyOZWVCCNQDPSHGH-UHFFFAOYSA-N
XLogP0.32
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133332964
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71926251
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
(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
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 146092856
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
(2-hydroxyphenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 71980627
1H-indazol-3-yl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 75374117
(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
1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone
CID 78968241

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone (CID 127369900) is [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone is Cc1nsc(N2CCCN(C(=O)c3cn[nH]n3)CC2)n1.
What is the InChIKey of [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is OZWVCCNQDPSHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7OS/c1-8-13-11(20-15-8)18-4-2-3-17(5-6-18)10(19)9-7-12-16-14-9/h7H,2-6H2,1H3,(H,12,14,16).
What are the key properties of [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 293.36 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 127369900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).