5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole

C16H18N4S — CID 154685730

IUPAC5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2nc[nH]c2CC1
InChIInChI=1S/C16H18N4S/c1-11(12-2-3-16-15(8-12)19-10-21-16)20-6-4-13-14(5-7-20)18-9-17-13/h2-3,8-11H,4-7H2,1H3,(H,17,18)
InChIKeyVCWBKVYCHFCEPT-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.18
Rot. Bonds2

About 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole

5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole (PubChem CID 154685730) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
PubChem CID154685730
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2nc[nH]c2CC1
InChIInChI=1S/C16H18N4S/c1-11(12-2-3-16-15(8-12)19-10-21-16)20-6-4-13-14(5-7-20)18-9-17-13/h2-3,8-11H,4-7H2,1H3,(H,17,18)
InChIKeyVCWBKVYCHFCEPT-UHFFFAOYSA-N
XLogP3.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole with MolForge

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Related Compounds

7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088
5-[(1R)-1-(2-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethyl]-1,3-benzothiazole
CID 146412703
5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole
CID 154685591
N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412558
N-[7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412660
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
CID 146412655
5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685704
[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 146412779
5-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 146412743
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415287

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole (CID 154685730) is 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2nc[nH]c2CC1.
What is the InChIKey of 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
The InChIKey is VCWBKVYCHFCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11(12-2-3-16-15(8-12)19-10-21-16)20-6-4-13-14(5-7-20)18-9-17-13/h2-3,8-11H,4-7H2,1H3,(H,17,18).
What are the key properties of 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole has a molecular weight of 298.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 154685730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).