3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide

C22H26N2OS2 — CID 22633526

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C22H26N2OS2/c1-14(2)16-8-7-9-17(15(3)4)21(16)24-20(25)12-13-26-22-23-18-10-5-6-11-19(18)27-22/h5-11,14-15H,12-13H2,1-4H3,(H,24,25)
InChIKeyOQMDSYLOULMQGU-UHFFFAOYSA-N
MW398.60 g/mol
LogP6.66
Rot. Bonds7

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide (PubChem CID 22633526) has the molecular formula C22H26N2OS2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
PubChem CID22633526
Molecular FormulaC22H26N2OS2
Molecular Weight398.60 g/mol
Exact Mass398.15
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C22H26N2OS2/c1-14(2)16-8-7-9-17(15(3)4)21(16)24-20(25)12-13-26-22-23-18-10-5-6-11-19(18)27-22/h5-11,14-15H,12-13H2,1-4H3,(H,24,25)
InChIKeyOQMDSYLOULMQGU-UHFFFAOYSA-N
XLogP6.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 396813
(1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10269099
N-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-thienyl]acetamide
CID 2809628
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
Acetic acid, (2-benzothiazolylthio)-, (phenylmethylene)hydrazide
CID 5334879
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
2-({2-[4-(1,3-Benzothiazol-2-yl)anilino]-2-oxoethyl}sulfanyl)acetic acid
CID 2738355
1-(4-((Benzo[d]thiazol-2-ylthio)methyl)phenyl)-3,3-diethylazetidine-2,4-dione
CID 44626998
N-[4-(1,3-benzothiazol-2-yl)benzyl]acetamide
CID 851565
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide (CID 22633526) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The InChIKey is OQMDSYLOULMQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS2/c1-14(2)16-8-7-9-17(15(3)4)21(16)24-20(25)12-13-26-22-23-18-10-5-6-11-19(18)27-22/h5-11,14-15H,12-13H2,1-4H3,(H,24,25).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide has a molecular weight of 398.60 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide is sourced from PubChem (CID 22633526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).