N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

C21H24N4O3S — CID 135889673

IUPACN-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H24N4O3S/c26-20(15-22-21-16-9-3-6-12-19(16)29(27,28)24-21)23-17-10-4-5-11-18(17)25-13-7-1-2-8-14-25/h3-6,9-12H,1-2,7-8,13-15H2,(H,22,24)(H,23,26)
InChIKeyHQJBSLMSLQHMHZ-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.74
Rot. Bonds4

About N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (PubChem CID 135889673) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
PubChem CID135889673
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H24N4O3S/c26-20(15-22-21-16-9-3-6-12-19(16)29(27,28)24-21)23-17-10-4-5-11-18(17)25-13-7-1-2-8-14-25/h3-6,9-12H,1-2,7-8,13-15H2,(H,22,24)(H,23,26)
InChIKeyHQJBSLMSLQHMHZ-UHFFFAOYSA-N
XLogP2.74
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (CID 135889673) is N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The InChIKey is HQJBSLMSLQHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-20(15-22-21-16-9-3-6-12-19(16)29(27,28)24-21)23-17-10-4-5-11-18(17)25-13-7-1-2-8-14-25/h3-6,9-12H,1-2,7-8,13-15H2,(H,22,24)(H,23,26).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is sourced from PubChem (CID 135889673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).