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

C17H23N5OS — CID 126788600

IUPAC1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESCc1nsc(N2CCCN(C(=O)CCCc3ccccn3)CC2)n1
InChIInChI=1S/C17H23N5OS/c1-14-19-17(24-20-14)22-11-5-10-21(12-13-22)16(23)8-4-7-15-6-2-3-9-18-15/h2-3,6,9H,4-5,7-8,10-13H2,1H3
InChIKeyBZSJESMQLCGULE-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.30
Rot. Bonds5

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

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one (PubChem CID 126788600) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one
PubChem CID126788600
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESCc1nsc(N2CCCN(C(=O)CCCc3ccccn3)CC2)n1
InChIInChI=1S/C17H23N5OS/c1-14-19-17(24-20-14)22-11-5-10-21(12-13-22)16(23)8-4-7-15-6-2-3-9-18-15/h2-3,6,9H,4-5,7-8,10-13H2,1H3
InChIKeyBZSJESMQLCGULE-UHFFFAOYSA-N
XLogP2.30
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133316261
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 150799132
1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-4-pyridin-2-ylbutan-1-one
CID 56780008
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126792760
2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 146092856
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 75384862
(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119894997
1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95777800
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95759735
1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 71980554
2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133332964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one (CID 126788600) is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one is Cc1nsc(N2CCCN(C(=O)CCCc3ccccn3)CC2)n1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one?
The InChIKey is BZSJESMQLCGULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-14-19-17(24-20-14)22-11-5-10-21(12-13-22)16(23)8-4-7-15-6-2-3-9-18-15/h2-3,6,9H,4-5,7-8,10-13H2,1H3.
What are the key properties of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one?
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one has a molecular weight of 345.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 126788600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).