N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide

C17H16N2O2S — CID 851643

IUPACN-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2O2S/c1-2-16(20)18-12-7-9-13(10-8-12)21-11-17-19-14-5-3-4-6-15(14)22-17/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyXBPKXMIAFDUGNP-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.22
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide

N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide (PubChem CID 851643) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide
PubChem CID851643
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2O2S/c1-2-16(20)18-12-7-9-13(10-8-12)21-11-17-19-14-5-3-4-6-15(14)22-17/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyXBPKXMIAFDUGNP-UHFFFAOYSA-N
XLogP4.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide (CID 851643) is N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide is CCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide?
The InChIKey is XBPKXMIAFDUGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-16(20)18-12-7-9-13(10-8-12)21-11-17-19-14-5-3-4-6-15(14)22-17/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide?
N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide has a molecular weight of 312.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]propanamide is sourced from PubChem (CID 851643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).