N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane

C25H43N3OS — CID 143717126

IUPACN-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane
SMILESCCCCC(=O)NCc1ccc2nc(N)sc2c1.CCCCCCCCCCCC
InChIInChI=1S/C13H17N3OS.C12H26/c1-2-3-4-12(17)15-8-9-5-6-10-11(7-9)18-13(14)16-10;1-3-5-7-9-11-12-10-8-6-4-2/h5-7H,2-4,8H2,1H3,(H2,14,16)(H,15,17);3-12H2,1-2H3
InChIKeyYWKAGDOAYQMBTG-UHFFFAOYSA-N
MW433.71 g/mol
LogP7.61
Rot. Bonds14

About N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane

N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane (PubChem CID 143717126) has the molecular formula C25H43N3OS and a molecular weight of 433.71 g/mol. Its IUPAC name is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane.

Molecular Properties

Compound NameN-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane
PubChem CID143717126
Molecular FormulaC25H43N3OS
Molecular Weight433.71 g/mol
Exact Mass433.31
IUPAC NameN-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane
SMILESCCCCC(=O)NCc1ccc2nc(N)sc2c1.CCCCCCCCCCCC
InChIInChI=1S/C13H17N3OS.C12H26/c1-2-3-4-12(17)15-8-9-5-6-10-11(7-9)18-13(14)16-10;1-3-5-7-9-11-12-10-8-6-4-2/h5-7H,2-4,8H2,1H3,(H2,14,16)(H,15,17);3-12H2,1-2H3
InChIKeyYWKAGDOAYQMBTG-UHFFFAOYSA-N
XLogP7.61
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.71
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane?
The IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane (CID 143717126) is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane.
What is the SMILES notation for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane?
The canonical SMILES for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane is CCCCC(=O)NCc1ccc2nc(N)sc2c1.CCCCCCCCCCCC.
What is the InChIKey of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane?
The InChIKey is YWKAGDOAYQMBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS.C12H26/c1-2-3-4-12(17)15-8-9-5-6-10-11(7-9)18-13(14)16-10;1-3-5-7-9-11-12-10-8-6-4-2/h5-7H,2-4,8H2,1H3,(H2,14,16)(H,15,17);3-12H2,1-2H3.
What are the key properties of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane?
N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane has a molecular weight of 433.71 g/mol, XLogP of 7.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane is sourced from PubChem (CID 143717126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).