2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide

C24H28N2O2S2 — CID 16938857

IUPAC2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCSc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C24H28N2O2S2/c1-16(2)20-7-4-8-21-23(20)25-24(30-21)26(15-18-6-5-13-28-18)22(27)14-17-9-11-19(29-3)12-10-17/h4,7-12,16,18H,5-6,13-15H2,1-3H3
InChIKeyMKJIOHYOLPBYBR-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.90
Rot. Bonds7

About 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide

2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16938857) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
PubChem CID16938857
Molecular FormulaC24H28N2O2S2
Molecular Weight440.63 g/mol
Exact Mass440.16
IUPAC Name2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCSc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C24H28N2O2S2/c1-16(2)20-7-4-8-21-23(20)25-24(30-21)26(15-18-6-5-13-28-18)22(27)14-17-9-11-19(29-3)12-10-17/h4,7-12,16,18H,5-6,13-15H2,1-3H3
InChIKeyMKJIOHYOLPBYBR-UHFFFAOYSA-N
XLogP5.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 43989852
N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938809
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
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
2-(3,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989731
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839097
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938850
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 44919373
3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989819

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide (CID 16938857) is 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide is CSc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MKJIOHYOLPBYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-16(2)20-7-4-8-21-23(20)25-24(30-21)26(15-18-6-5-13-28-18)22(27)14-17-9-11-19(29-3)12-10-17/h4,7-12,16,18H,5-6,13-15H2,1-3H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 440.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16938857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).