N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane

C26H33N3O2S — CID 145061321

IUPACN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
SMILESCC.NCCCCC(NC(=O)C1CCc2ccccc2C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O2S.C2H6/c25-14-6-5-10-20(22(28)24-27-19-9-3-4-11-21(19)30-24)26-23(29)18-13-12-16-7-1-2-8-17(16)15-18;1-2/h1-4,7-9,11,18,20H,5-6,10,12-15,25H2,(H,26,29);1-2H3
InChIKeyFXZKWSQJVCIYOW-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.92
Rot. Bonds8

About N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane

N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane (PubChem CID 145061321) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
PubChem CID145061321
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC NameN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
SMILESCC.NCCCCC(NC(=O)C1CCc2ccccc2C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O2S.C2H6/c25-14-6-5-10-20(22(28)24-27-19-9-3-4-11-21(19)30-24)26-23(29)18-13-12-16-7-1-2-8-17(16)15-18;1-2/h1-4,7-9,11,18,20H,5-6,10,12-15,25H2,(H,26,29);1-2H3
InChIKeyFXZKWSQJVCIYOW-UHFFFAOYSA-N
XLogP4.92
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
CID 121280095
(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154956702
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 22888610
N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 121262707
N-(5-aminopentan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127829
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
CID 121250310
(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262767
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603
tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 174987965

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane?
The IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane (CID 145061321) is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane.
What is the SMILES notation for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane?
The canonical SMILES for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane is CC.NCCCCC(NC(=O)C1CCc2ccccc2C1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane?
The InChIKey is FXZKWSQJVCIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S.C2H6/c25-14-6-5-10-20(22(28)24-27-19-9-3-4-11-21(19)30-24)26-23(29)18-13-12-16-7-1-2-8-17(16)15-18;1-2/h1-4,7-9,11,18,20H,5-6,10,12-15,25H2,(H,26,29);1-2H3.
What are the key properties of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane?
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane has a molecular weight of 451.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane is sourced from PubChem (CID 145061321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).