2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

C14H18ClN3OS2 — CID 119416572

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CSc1nc2ccccc2s1)N1CCCNCC1
InChIInChI=1S/C14H17N3OS2.ClH/c18-13(17-8-3-6-15-7-9-17)10-19-14-16-11-4-1-2-5-12(11)20-14;/h1-2,4-5,15H,3,6-10H2;1H
InChIKeySOZGFBLYOXZCHL-UHFFFAOYSA-N
MW343.91 g/mol
LogP2.63
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (PubChem CID 119416572) has the molecular formula C14H18ClN3OS2 and a molecular weight of 343.91 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
PubChem CID119416572
Molecular FormulaC14H18ClN3OS2
Molecular Weight343.91 g/mol
Exact Mass343.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CSc1nc2ccccc2s1)N1CCCNCC1
InChIInChI=1S/C14H17N3OS2.ClH/c18-13(17-8-3-6-15-7-9-17)10-19-14-16-11-4-1-2-5-12(11)20-14;/h1-2,4-5,15H,3,6-10H2;1H
InChIKeySOZGFBLYOXZCHL-UHFFFAOYSA-N
XLogP2.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.91
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810532
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 121060359
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(1R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 138391544
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 51151996
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (CID 119416572) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is Cl.O=C(CSc1nc2ccccc2s1)N1CCCNCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The InChIKey is SOZGFBLYOXZCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2.ClH/c18-13(17-8-3-6-15-7-9-17)10-19-14-16-11-4-1-2-5-12(11)20-14;/h1-2,4-5,15H,3,6-10H2;1H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride has a molecular weight of 343.91 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119416572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).