N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C24H28N2O2S — CID 16938809

IUPACN-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)c1cccc2sc(N(CC3CCCO3)C(=O)CCc3ccccc3)nc12
InChIInChI=1S/C24H28N2O2S/c1-17(2)20-11-6-12-21-23(20)25-24(29-21)26(16-19-10-7-15-28-19)22(27)14-13-18-8-4-3-5-9-18/h3-6,8-9,11-12,17,19H,7,10,13-16H2,1-2H3
InChIKeyKGFDCYMMFJIHGJ-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.56
Rot. Bonds7

About N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16938809) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID16938809
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC NameN-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)c1cccc2sc(N(CC3CCCO3)C(=O)CCc3ccccc3)nc12
InChIInChI=1S/C24H28N2O2S/c1-17(2)20-11-6-12-21-23(20)25-24(29-21)26(16-19-10-7-15-28-19)22(27)14-13-18-8-4-3-5-9-18/h3-6,8-9,11-12,17,19H,7,10,13-16H2,1-2H3
InChIKeyKGFDCYMMFJIHGJ-UHFFFAOYSA-N
XLogP5.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938857
4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938850
N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 43989852
2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938822
2-ethylsulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938836
2,3-dimethoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938823
3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide
CID 43989816
3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989819
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 44919373
2-(3,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989731
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 16938809) is N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is CC(C)c1cccc2sc(N(CC3CCCO3)C(=O)CCc3ccccc3)nc12.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is KGFDCYMMFJIHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-17(2)20-11-6-12-21-23(20)25-24(29-21)26(16-19-10-7-15-28-19)22(27)14-13-18-8-4-3-5-9-18/h3-6,8-9,11-12,17,19H,7,10,13-16H2,1-2H3.
What are the key properties of N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 408.57 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16938809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).