azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone

C19H23N3OS — CID 113203315

IUPACazepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
SMILESO=C(C1CCc2nc(-c3cccnc3)sc2C1)N1CCCCCC1
InChIInChI=1S/C19H23N3OS/c23-19(22-10-3-1-2-4-11-22)14-7-8-16-17(12-14)24-18(21-16)15-6-5-9-20-13-15/h5-6,9,13-14H,1-4,7-8,10-12H2
InChIKeyKDZMAWFKCDOCAQ-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.71
Rot. Bonds2

About azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone

azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone (PubChem CID 113203315) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
PubChem CID113203315
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Nameazepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
SMILESO=C(C1CCc2nc(-c3cccnc3)sc2C1)N1CCCCCC1
InChIInChI=1S/C19H23N3OS/c23-19(22-10-3-1-2-4-11-22)14-7-8-16-17(12-14)24-18(21-16)15-6-5-9-20-13-15/h5-6,9,13-14H,1-4,7-8,10-12H2
InChIKeyKDZMAWFKCDOCAQ-UHFFFAOYSA-N
XLogP3.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone with MolForge

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Related Compounds

piperidin-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203258
2,3-dihydroindol-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203321
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203277
N-(4-cyanophenyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203380
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203301
(2-ethylpiperidin-1-yl)-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203448
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 95109720
azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 110680620
1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
CID 53188181
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
piperidin-1-yl-[1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl]methanone
CID 53187334

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone (CID 113203315) is azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone is O=C(C1CCc2nc(-c3cccnc3)sc2C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
The InChIKey is KDZMAWFKCDOCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c23-19(22-10-3-1-2-4-11-22)14-7-8-16-17(12-14)24-18(21-16)15-6-5-9-20-13-15/h5-6,9,13-14H,1-4,7-8,10-12H2.
What are the key properties of azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone?
azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone has a molecular weight of 341.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 113203315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).