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

C12H19N5OS — CID 119894997

IUPAC(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nsc(N2CCCN(C(=O)C3(N)CC3)CC2)n1
InChIInChI=1S/C12H19N5OS/c1-9-14-11(19-15-9)17-6-2-5-16(7-8-17)10(18)12(13)3-4-12/h2-8,13H2,1H3
InChIKeyVZOLEBOPDQQXJX-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.38
Rot. Bonds2

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

(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 119894997) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID119894997
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nsc(N2CCCN(C(=O)C3(N)CC3)CC2)n1
InChIInChI=1S/C12H19N5OS/c1-9-14-11(19-15-9)17-6-2-5-16(7-8-17)10(18)12(13)3-4-12/h2-8,13H2,1H3
InChIKeyVZOLEBOPDQQXJX-UHFFFAOYSA-N
XLogP0.38
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133328044
2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 146092856
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71926251
2-amino-2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894207
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
[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
CID 127369900
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-hydroxyphenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 71980627
5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole
CID 133323324
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one
CID 126788600

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 119894997) is (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is Cc1nsc(N2CCCN(C(=O)C3(N)CC3)CC2)n1.
What is the InChIKey of (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VZOLEBOPDQQXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-9-14-11(19-15-9)17-6-2-5-16(7-8-17)10(18)12(13)3-4-12/h2-8,13H2,1H3.
What are the key properties of (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 281.38 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119894997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).