N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide

C19H25N3O2S — CID 97210944

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide
SMILESCCC[C@H]1CCCN(C(=O)C(=O)Nc2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C19H25N3O2S/c1-3-5-14-6-4-10-22(11-9-14)19(24)18(23)21-15-7-8-16-17(12-15)25-13(2)20-16/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyDCRNGMWMYHIYEZ-AWEZNQCLSA-N
MW359.50 g/mol
LogP3.97
Rot. Bonds3

About N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide

N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide (PubChem CID 97210944) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide
PubChem CID97210944
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide
SMILESCCC[C@H]1CCCN(C(=O)C(=O)Nc2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C19H25N3O2S/c1-3-5-14-6-4-10-22(11-9-14)19(24)18(23)21-15-7-8-16-17(12-15)25-13(2)20-16/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyDCRNGMWMYHIYEZ-AWEZNQCLSA-N
XLogP3.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
1-(cyclopropanecarbonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 26115537
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504654
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 79511681
(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 97286184
2-amino-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pentanamide;hydrochloride
CID 119677119
2-(azetidin-3-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 64617382
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(oxetan-3-yl)acetamide
CID 112523804
(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125178657
(2S)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125178656

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide (CID 97210944) is N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide is CCC[C@H]1CCCN(C(=O)C(=O)Nc2ccc3nc(C)sc3c2)CC1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide?
The InChIKey is DCRNGMWMYHIYEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-3-5-14-6-4-10-22(11-9-14)19(24)18(23)21-15-7-8-16-17(12-15)25-13(2)20-16/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide has a molecular weight of 359.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide is sourced from PubChem (CID 97210944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).