N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide

C25H21N5O4S — CID 137425209

IUPACN-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide
SMILESCOc1cccc2sc(Nc3nnc(-c4ccc(OCCNC(=O)c5ccccc5)cc4)o3)nc12
InChIInChI=1S/C25H21N5O4S/c1-32-19-8-5-9-20-21(19)27-25(35-20)28-24-30-29-23(34-24)17-10-12-18(13-11-17)33-15-14-26-22(31)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyVSQSIECPLQAKJD-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.91
Rot. Bonds9

About N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide

N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide (PubChem CID 137425209) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide
PubChem CID137425209
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC NameN-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide
SMILESCOc1cccc2sc(Nc3nnc(-c4ccc(OCCNC(=O)c5ccccc5)cc4)o3)nc12
InChIInChI=1S/C25H21N5O4S/c1-32-19-8-5-9-20-21(19)27-25(35-20)28-24-30-29-23(34-24)17-10-12-18(13-11-17)33-15-14-26-22(31)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyVSQSIECPLQAKJD-UHFFFAOYSA-N
XLogP4.91
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide?
The IUPAC name of N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide (CID 137425209) is N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide is COc1cccc2sc(Nc3nnc(-c4ccc(OCCNC(=O)c5ccccc5)cc4)o3)nc12.
What is the InChIKey of N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide?
The InChIKey is VSQSIECPLQAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-32-19-8-5-9-20-21(19)27-25(35-20)28-24-30-29-23(34-24)17-10-12-18(13-11-17)33-15-14-26-22(31)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,26,31)(H,27,28,30).
What are the key properties of N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide?
N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide has a molecular weight of 487.54 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide is sourced from PubChem (CID 137425209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).