N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide

C27H28N4O3S — CID 5274798

IUPACN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCOCC3)sc2c1
InChIInChI=1S/C27H28N4O3S/c32-25(29-12-11-28-17-18-5-6-19-3-1-2-4-21(19)15-18)22-7-8-23-24(16-22)35-27(30-23)31-26(33)20-9-13-34-14-10-20/h1-8,15-16,20,28H,9-14,17H2,(H,29,32)(H,30,31,33)
InChIKeyDUBHSECPDVCWTB-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.33
Rot. Bonds8

About N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 5274798) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID5274798
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCOCC3)sc2c1
InChIInChI=1S/C27H28N4O3S/c32-25(29-12-11-28-17-18-5-6-19-3-1-2-4-21(19)15-18)22-7-8-23-24(16-22)35-27(30-23)31-26(33)20-9-13-34-14-10-20/h1-8,15-16,20,28H,9-14,17H2,(H,29,32)(H,30,31,33)
InChIKeyDUBHSECPDVCWTB-UHFFFAOYSA-N
XLogP4.33
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide (CID 5274798) is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide is O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCOCC3)sc2c1.
What is the InChIKey of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is DUBHSECPDVCWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c32-25(29-12-11-28-17-18-5-6-19-3-1-2-4-21(19)15-18)22-7-8-23-24(16-22)35-27(30-23)31-26(33)20-9-13-34-14-10-20/h1-8,15-16,20,28H,9-14,17H2,(H,29,32)(H,30,31,33).
What are the key properties of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide?
N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-carbonylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).