1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone

C16H18N6OS — CID 118791407

IUPAC1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N6OS/c23-15(12-22-9-6-17-19-22)20-7-3-8-21(11-10-20)16-18-13-4-1-2-5-14(13)24-16/h1-2,4-6,9H,3,7-8,10-12H2
InChIKeyCBDYCSVEELCZME-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.63
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone

1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone (PubChem CID 118791407) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
PubChem CID118791407
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N6OS/c23-15(12-22-9-6-17-19-22)20-7-3-8-21(11-10-20)16-18-13-4-1-2-5-14(13)24-16/h1-2,4-6,9H,3,7-8,10-12H2
InChIKeyCBDYCSVEELCZME-UHFFFAOYSA-N
XLogP1.63
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone with MolForge

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Related Compounds

2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 118761439
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
CID 99981520
3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
CID 72902809
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone (CID 118791407) is 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone is O=C(Cn1ccnn1)N1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone?
The InChIKey is CBDYCSVEELCZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c23-15(12-22-9-6-17-19-22)20-7-3-8-21(11-10-20)16-18-13-4-1-2-5-14(13)24-16/h1-2,4-6,9H,3,7-8,10-12H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone?
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone has a molecular weight of 342.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 118791407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).