N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide

C21H23N3O2S — CID 11394918

IUPACN-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
SMILESCC(=O)NCc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C21H23N3O2S/c1-13(25)22-12-19-24-17-11-16(9-10-18(17)27-19)23-20(26)14-5-7-15(8-6-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyHITAUNLFJVIXEG-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.48
Rot. Bonds4

About N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide

N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide (PubChem CID 11394918) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
PubChem CID11394918
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
SMILESCC(=O)NCc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C21H23N3O2S/c1-13(25)22-12-19-24-17-11-16(9-10-18(17)27-19)23-20(26)14-5-7-15(8-6-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyHITAUNLFJVIXEG-UHFFFAOYSA-N
XLogP4.48
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide (CID 11394918) is N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide is CC(=O)NCc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1.
What is the InChIKey of N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The InChIKey is HITAUNLFJVIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13(25)22-12-19-24-17-11-16(9-10-18(17)27-19)23-20(26)14-5-7-15(8-6-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide has a molecular weight of 381.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(acetamidomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 11394918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).