N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide

C27H27ClN2O2S — CID 17274238

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C27H27ClN2O2S/c1-26(2,3)18-11-13-19(14-12-18)32-27(4,5)25(31)30-22-16-17(10-15-20(22)28)24-29-21-8-6-7-9-23(21)33-24/h6-16H,1-5H3,(H,30,31)
InChIKeyLWVDBEILRBLTSN-UHFFFAOYSA-N
MW479.05 g/mol
LogP7.71
Rot. Bonds5

About N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide

N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide (PubChem CID 17274238) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
PubChem CID17274238
Molecular FormulaC27H27ClN2O2S
Molecular Weight479.05 g/mol
Exact Mass478.15
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C27H27ClN2O2S/c1-26(2,3)18-11-13-19(14-12-18)32-27(4,5)25(31)30-22-16-17(10-15-20(22)28)24-29-21-8-6-7-9-23(21)33-24/h6-16H,1-5H3,(H,30,31)
InChIKeyLWVDBEILRBLTSN-UHFFFAOYSA-N
XLogP7.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17098725
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-chloroacetamide
CID 91683689
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]butanamide
CID 739213
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 17336266
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 2980690
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782740
2-(4-tert-butylphenoxy)-N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17336021
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 3942758

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide (CID 17274238) is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The InChIKey is LWVDBEILRBLTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-26(2,3)18-11-13-19(14-12-18)32-27(4,5)25(31)30-22-16-17(10-15-20(22)28)24-29-21-8-6-7-9-23(21)33-24/h6-16H,1-5H3,(H,30,31).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide has a molecular weight of 479.05 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide is sourced from PubChem (CID 17274238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).