N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide

C19H25N3O2S — CID 126798041

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCCN(CC(=O)N1CCCCCC1)C(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C19H25N3O2S/c1-3-21(13-18(23)22-10-6-4-5-7-11-22)19(24)15-8-9-16-17(12-15)25-14(2)20-16/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyWOIDKPKFTGCWCF-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.47
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 126798041) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID126798041
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCCN(CC(=O)N1CCCCCC1)C(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C19H25N3O2S/c1-3-21(13-18(23)22-10-6-4-5-7-11-22)19(24)15-8-9-16-17(12-15)25-14(2)20-16/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyWOIDKPKFTGCWCF-UHFFFAOYSA-N
XLogP3.47
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-6-methylpyridine-3-carboxamide
CID 138999191
N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-6-methyl-1H-indole-2-carboxamide
CID 146125832
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
CID 11425532
2-amino-N-ethyl-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
CID 60655382
4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777137
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335
[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone
CID 136536370
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68765772
N,2-dimethyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 99943907
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide (CID 126798041) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide is CCN(CC(=O)N1CCCCCC1)C(=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is WOIDKPKFTGCWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-3-21(13-18(23)22-10-6-4-5-7-11-22)19(24)15-8-9-16-17(12-15)25-14(2)20-16/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 126798041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).