5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide

C14H21N3OS — CID 107458168

IUPAC5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
SMILESCC1(C)CCN(c2ccc(N)cc2C(N)=O)CCS1
InChIInChI=1S/C14H21N3OS/c1-14(2)5-6-17(7-8-19-14)12-4-3-10(15)9-11(12)13(16)18/h3-4,9H,5-8,15H2,1-2H3,(H2,16,18)
InChIKeySSYUWGAFXCOYER-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.09
Rot. Bonds2

About 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide

5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide (PubChem CID 107458168) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide.

Molecular Properties

Compound Name5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
PubChem CID107458168
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
SMILESCC1(C)CCN(c2ccc(N)cc2C(N)=O)CCS1
InChIInChI=1S/C14H21N3OS/c1-14(2)5-6-17(7-8-19-14)12-4-3-10(15)9-11(12)13(16)18/h3-4,9H,5-8,15H2,1-2H3,(H2,16,18)
InChIKeySSYUWGAFXCOYER-UHFFFAOYSA-N
XLogP2.09
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
4-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452988
5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzamide
CID 103357701
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
CID 107453044
5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107455345
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452858
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
CID 114082441
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide?
The IUPAC name of 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide (CID 107458168) is 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide.
What is the SMILES notation for 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide?
The canonical SMILES for 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide is CC1(C)CCN(c2ccc(N)cc2C(N)=O)CCS1.
What is the InChIKey of 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide?
The InChIKey is SSYUWGAFXCOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-14(2)5-6-17(7-8-19-14)12-4-3-10(15)9-11(12)13(16)18/h3-4,9H,5-8,15H2,1-2H3,(H2,16,18).
What are the key properties of 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide?
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide has a molecular weight of 279.41 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide is sourced from PubChem (CID 107458168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).