(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide

C25H24N2O2S — CID 95182780

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](Cc2ccccc2OC)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H24N2O2S/c1-3-17-12-14-19(15-13-17)26-24(28)20(16-18-8-4-6-10-22(18)29-2)25-27-21-9-5-7-11-23(21)30-25/h4-15,20H,3,16H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeySHFHKVCKBUJPKV-FQEVSTJZSA-N
MW416.55 g/mol
LogP5.83
Rot. Bonds7

About (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide

(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide (PubChem CID 95182780) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide
PubChem CID95182780
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](Cc2ccccc2OC)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H24N2O2S/c1-3-17-12-14-19(15-13-17)26-24(28)20(16-18-8-4-6-10-22(18)29-2)25-27-21-9-5-7-11-23(21)30-25/h4-15,20H,3,16H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeySHFHKVCKBUJPKV-FQEVSTJZSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7289808
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 3610657
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
3-(2-methoxyphenyl)-N-(4-propan-2-ylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 3453758
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide (CID 95182780) is (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide is CCc1ccc(NC(=O)[C@H](Cc2ccccc2OC)c2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide?
The InChIKey is SHFHKVCKBUJPKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-3-17-12-14-19(15-13-17)26-24(28)20(16-18-8-4-6-10-22(18)29-2)25-27-21-9-5-7-11-23(21)30-25/h4-15,20H,3,16H2,1-2H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide?
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide has a molecular weight of 416.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 95182780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).