N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C24H28N2O3S — CID 8720224

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(CC(=O)N(C[C@@H]2CCCO2)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-4-28-19-11-9-18(10-12-19)14-21(27)26(15-20-6-5-13-29-20)24-25-22-16(2)7-8-17(3)23(22)30-24/h7-12,20H,4-6,13-15H2,1-3H3/t20-/m0/s1
InChIKeyFPSPJOZUOTYDGU-FQEVSTJZSA-N
MW424.57 g/mol
LogP5.07
Rot. Bonds7

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 8720224) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID8720224
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(CC(=O)N(C[C@@H]2CCCO2)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-4-28-19-11-9-18(10-12-19)14-21(27)26(15-20-6-5-13-29-20)24-25-22-16(2)7-8-17(3)23(22)30-24/h7-12,20H,4-6,13-15H2,1-3H3/t20-/m0/s1
InChIKeyFPSPJOZUOTYDGU-FQEVSTJZSA-N
XLogP5.07
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989745
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839097
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 16849252
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849749
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43990106
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989709
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8719385
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354
2-(3,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989731
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849771
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589915

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 8720224) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCOc1ccc(CC(=O)N(C[C@@H]2CCCO2)c2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FPSPJOZUOTYDGU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-4-28-19-11-9-18(10-12-19)14-21(27)26(15-20-6-5-13-29-20)24-25-22-16(2)7-8-17(3)23(22)30-24/h7-12,20H,4-6,13-15H2,1-3H3/t20-/m0/s1.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 8720224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).