N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide

C24H22N2OS — CID 2303166

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C24H22N2OS/c1-24(2,3)18-13-11-16(12-14-18)22(27)25-19-8-6-7-17(15-19)23-26-20-9-4-5-10-21(20)28-23/h4-15H,1-3H3,(H,25,27)
InChIKeyISLICHHSMPOKLK-UHFFFAOYSA-N
MW386.52 g/mol
LogP6.51
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide (PubChem CID 2303166) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
PubChem CID2303166
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C24H22N2OS/c1-24(2,3)18-13-11-16(12-14-18)22(27)25-19-8-6-7-17(15-19)23-26-20-9-4-5-10-21(20)28-23/h4-15H,1-3H3,(H,25,27)
InChIKeyISLICHHSMPOKLK-UHFFFAOYSA-N
XLogP6.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 2902322
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 2290422
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
CID 166204370
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46527381

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide (CID 2303166) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide?
The InChIKey is ISLICHHSMPOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-24(2,3)18-13-11-16(12-14-18)22(27)25-19-8-6-7-17(15-19)23-26-20-9-4-5-10-21(20)28-23/h4-15H,1-3H3,(H,25,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide has a molecular weight of 386.52 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 2303166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).