N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide

C22H15N3OS — CID 8699402

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H15N3OS/c23-14-16-5-9-17(10-6-16)22(26)24-18-11-7-15(8-12-18)13-21-25-19-3-1-2-4-20(19)27-21/h1-12H,13H2,(H,24,26)
InChIKeyAGLFLAXVWRLSAK-UHFFFAOYSA-N
MW369.45 g/mol
LogP5.01
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide (PubChem CID 8699402) has the molecular formula C22H15N3OS and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
PubChem CID8699402
Molecular FormulaC22H15N3OS
Molecular Weight369.45 g/mol
Exact Mass369.09
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H15N3OS/c23-14-16-5-9-17(10-6-16)22(26)24-18-11-7-15(8-12-18)13-21-25-19-3-1-2-4-20(19)27-21/h1-12H,13H2,(H,24,26)
InChIKeyAGLFLAXVWRLSAK-UHFFFAOYSA-N
XLogP5.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 134030509
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide (CID 8699402) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide?
The InChIKey is AGLFLAXVWRLSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3OS/c23-14-16-5-9-17(10-6-16)22(26)24-18-11-7-15(8-12-18)13-21-25-19-3-1-2-4-20(19)27-21/h1-12H,13H2,(H,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide has a molecular weight of 369.45 g/mol, XLogP of 5.01, 4 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-ylmethyl)phenyl]-4-cyanobenzamide is sourced from PubChem (CID 8699402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).