azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone

C14H20N2OS — CID 110680620

IUPACazepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
SMILESO=C(C1CCc2ncsc2C1)N1CCCCCC1
InChIInChI=1S/C14H20N2OS/c17-14(16-7-3-1-2-4-8-16)11-5-6-12-13(9-11)18-10-15-12/h10-11H,1-9H2
InChIKeyIDWWOVUSQHJGHV-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.65
Rot. Bonds1

About azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone

azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone (PubChem CID 110680620) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
PubChem CID110680620
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Nameazepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
SMILESO=C(C1CCc2ncsc2C1)N1CCCCCC1
InChIInChI=1S/C14H20N2OS/c17-14(16-7-3-1-2-4-8-16)11-5-6-12-13(9-11)18-10-15-12/h10-11H,1-9H2
InChIKeyIDWWOVUSQHJGHV-UHFFFAOYSA-N
XLogP2.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)piperazin-1-yl]ethanone
CID 110680555
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 110680552
(4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 110680605
[4-(3-methylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 110680601
N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680621
piperidin-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203258
azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203315
cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 95109720
N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680631
1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
CID 53188181
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84667789
6-(piperidine-1-carbonyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 102567441

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone (CID 110680620) is azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone is O=C(C1CCc2ncsc2C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
The InChIKey is IDWWOVUSQHJGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c17-14(16-7-3-1-2-4-8-16)11-5-6-12-13(9-11)18-10-15-12/h10-11H,1-9H2.
What are the key properties of azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone has a molecular weight of 264.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 110680620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).