4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide

C15H23N3OS — CID 107452858

IUPAC4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C15H23N3OS/c1-15(2)6-7-18(8-9-20-15)13-10-11(14(19)17-3)4-5-12(13)16/h4-5,10H,6-9,16H2,1-3H3,(H,17,19)
InChIKeyBOSRTPQUDOYILG-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.35
Rot. Bonds2

About 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide

4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide (PubChem CID 107452858) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
PubChem CID107452858
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C15H23N3OS/c1-15(2)6-7-18(8-9-20-15)13-10-11(14(19)17-3)4-5-12(13)16/h4-5,10H,6-9,16H2,1-3H3,(H,17,19)
InChIKeyBOSRTPQUDOYILG-UHFFFAOYSA-N
XLogP2.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
CID 107453044
4-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452988
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
4-amino-3-(azocan-1-yl)-N-methylbenzamide
CID 63356679
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
4-amino-3-(3,3-dimethylmorpholin-4-yl)-N-methylbenzamide
CID 63356955
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
3-amino-4-(3,3-diethylpyrrolidin-1-yl)-N-methylbenzamide
CID 83000296
4-amino-3-(3-ethyl-4-methylpiperazin-1-yl)-N-methylbenzamide
CID 63611183

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide?
The IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide (CID 107452858) is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide.
What is the SMILES notation for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide?
The canonical SMILES for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide is CNC(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1.
What is the InChIKey of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide?
The InChIKey is BOSRTPQUDOYILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-15(2)6-7-18(8-9-20-15)13-10-11(14(19)17-3)4-5-12(13)16/h4-5,10H,6-9,16H2,1-3H3,(H,17,19).
What are the key properties of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide?
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide has a molecular weight of 293.44 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide is sourced from PubChem (CID 107452858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).