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

C14H21N3OS — CID 82993380

IUPAC3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide
SMILESCN(C)C(=O)c1ccc(N2CCCSCC2)c(N)c1
InChIInChI=1S/C14H21N3OS/c1-16(2)14(18)11-4-5-13(12(15)10-11)17-6-3-8-19-9-7-17/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyAFXSTWOEUCAROG-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.91
Rot. Bonds2

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

3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide (PubChem CID 82993380) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide.

Molecular Properties

Compound Name3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide
PubChem CID82993380
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide
SMILESCN(C)C(=O)c1ccc(N2CCCSCC2)c(N)c1
InChIInChI=1S/C14H21N3OS/c1-16(2)14(18)11-4-5-13(12(15)10-11)17-6-3-8-19-9-7-17/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyAFXSTWOEUCAROG-UHFFFAOYSA-N
XLogP1.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide?
The IUPAC name of 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide (CID 82993380) is 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide.
What is the SMILES notation for 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide?
The canonical SMILES for 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide is CN(C)C(=O)c1ccc(N2CCCSCC2)c(N)c1.
What is the InChIKey of 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide?
The InChIKey is AFXSTWOEUCAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-16(2)14(18)11-4-5-13(12(15)10-11)17-6-3-8-19-9-7-17/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide?
3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide has a molecular weight of 279.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide is sourced from PubChem (CID 82993380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).