N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide

C26H21N3OS — CID 57436455

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cccc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C26H21N3OS/c30-26(28-15-14-27-25-23-10-3-4-11-24(23)31-29-25)22-9-5-8-20(17-22)21-13-12-18-6-1-2-7-19(18)16-21/h1-13,16-17H,14-15H2,(H,27,29)(H,28,30)
InChIKeyJAPBIGKGMVEPAC-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.96
Rot. Bonds6

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide (PubChem CID 57436455) has the molecular formula C26H21N3OS and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
PubChem CID57436455
Molecular FormulaC26H21N3OS
Molecular Weight423.54 g/mol
Exact Mass423.14
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cccc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C26H21N3OS/c30-26(28-15-14-27-25-23-10-3-4-11-24(23)31-29-25)22-9-5-8-20(17-22)21-13-12-18-6-1-2-7-19(18)16-21/h1-13,16-17H,14-15H2,(H,27,29)(H,28,30)
InChIKeyJAPBIGKGMVEPAC-UHFFFAOYSA-N
XLogP5.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.96
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-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide (CID 57436455) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide is O=C(NCCNc1nsc2ccccc12)c1cccc(-c2ccc3ccccc3c2)c1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide?
The InChIKey is JAPBIGKGMVEPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS/c30-26(28-15-14-27-25-23-10-3-4-11-24(23)31-29-25)22-9-5-8-20(17-22)21-13-12-18-6-1-2-7-19(18)16-21/h1-13,16-17H,14-15H2,(H,27,29)(H,28,30).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide has a molecular weight of 423.54 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide is sourced from PubChem (CID 57436455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).