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

C20H19N5O2S — CID 146412743

IUPAC5-[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
SMILESCC(c1ccc2scnc2c1)N1CCc2cc(-c3n[nH]c(=O)o3)cnc2CC1
InChIInChI=1S/C20H19N5O2S/c1-12(13-2-3-18-17(9-13)22-11-28-18)25-6-4-14-8-15(10-21-16(14)5-7-25)19-23-24-20(26)27-19/h2-3,8-12H,4-7H2,1H3,(H,24,26)
InChIKeyPMIZXWDDBPVUFL-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.20
Rot. Bonds3

About 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

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 (PubChem CID 146412743) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID146412743
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name5-[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
SMILESCC(c1ccc2scnc2c1)N1CCc2cc(-c3n[nH]c(=O)o3)cnc2CC1
InChIInChI=1S/C20H19N5O2S/c1-12(13-2-3-18-17(9-13)22-11-28-18)25-6-4-14-8-15(10-21-16(14)5-7-25)19-23-24-20(26)27-19/h2-3,8-12H,4-7H2,1H3,(H,24,26)
InChIKeyPMIZXWDDBPVUFL-UHFFFAOYSA-N
XLogP3.20
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 146412658
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide
CID 146412611
5-[(1R)-1-(2-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethyl]-1,3-benzothiazole
CID 146412703
5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685730
5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146413102
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
1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one
CID 167678898
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088
7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
CID 146412655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccc2scnc2c1)N1CCc2cc(-c3n[nH]c(=O)o3)cnc2CC1.
What is the InChIKey of 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?
The InChIKey is PMIZXWDDBPVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12(13-2-3-18-17(9-13)22-11-28-18)25-6-4-14-8-15(10-21-16(14)5-7-25)19-23-24-20(26)27-19/h2-3,8-12H,4-7H2,1H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 393.47 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146412743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).