N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide

C21H21N5O2S — CID 143153557

IUPACN-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide
SMILES[H]/N=C(/c1nc2cc(OC)ccc2s1)C(C#N)NC(C)CNC(=O)c1ccccc1
InChIInChI=1S/C21H21N5O2S/c1-13(12-24-20(27)14-6-4-3-5-7-14)25-17(11-22)19(23)21-26-16-10-15(28-2)8-9-18(16)29-21/h3-10,13,17,23,25H,12H2,1-2H3,(H,24,27)/b23-19+
InChIKeyAHWHIWLXFLWPGS-FCDQGJHFSA-N
MW407.50 g/mol
LogP2.97
Rot. Bonds8

About N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide

N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide (PubChem CID 143153557) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide
PubChem CID143153557
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide
SMILES[H]/N=C(/c1nc2cc(OC)ccc2s1)C(C#N)NC(C)CNC(=O)c1ccccc1
InChIInChI=1S/C21H21N5O2S/c1-13(12-24-20(27)14-6-4-3-5-7-14)25-17(11-22)19(23)21-26-16-10-15(28-2)8-9-18(16)29-21/h3-10,13,17,23,25H,12H2,1-2H3,(H,24,27)/b23-19+
InChIKeyAHWHIWLXFLWPGS-FCDQGJHFSA-N
XLogP2.97
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide?
The IUPAC name of N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide (CID 143153557) is N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide.
What is the SMILES notation for N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide?
The canonical SMILES for N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide is [H]/N=C(/c1nc2cc(OC)ccc2s1)C(C#N)NC(C)CNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide?
The InChIKey is AHWHIWLXFLWPGS-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13(12-24-20(27)14-6-4-3-5-7-14)25-17(11-22)19(23)21-26-16-10-15(28-2)8-9-18(16)29-21/h3-10,13,17,23,25H,12H2,1-2H3,(H,24,27)/b23-19+.
What are the key properties of N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide?
N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide has a molecular weight of 407.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-cyano-2-imino-2-(5-methoxy-1,3-benzothiazol-2-yl)ethyl]amino]propyl]benzamide is sourced from PubChem (CID 143153557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).