(2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C22H23N3O3S — CID 45170595

IUPAC(2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1
InChIInChI=1S/C22H23N3O3S/c1-12-8-15-10-16(11-23-21(27)13(2)24-14(3)26)28-20(15)17(9-12)22-25-18-6-4-5-7-19(18)29-22/h4-9,13,16H,10-11H2,1-3H3,(H,23,27)(H,24,26)/t13-,16?/m0/s1
InChIKeySJACOQFZXIGDRI-KNVGNIICSA-N
MW409.51 g/mol
LogP3.22
Rot. Bonds5

About (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

(2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 45170595) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
PubChem CID45170595
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1
InChIInChI=1S/C22H23N3O3S/c1-12-8-15-10-16(11-23-21(27)13(2)24-14(3)26)28-20(15)17(9-12)22-25-18-6-4-5-7-19(18)29-22/h4-9,13,16H,10-11H2,1-3H3,(H,23,27)(H,24,26)/t13-,16?/m0/s1
InChIKeySJACOQFZXIGDRI-KNVGNIICSA-N
XLogP3.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 45170595) is (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is CC(=O)N[C@@H](C)C(=O)NCC1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1.
What is the InChIKey of (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The InChIKey is SJACOQFZXIGDRI-KNVGNIICSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-12-8-15-10-16(11-23-21(27)13(2)24-14(3)26)28-20(15)17(9-12)22-25-18-6-4-5-7-19(18)29-22/h4-9,13,16H,10-11H2,1-3H3,(H,23,27)(H,24,26)/t13-,16?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
(2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 409.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 45170595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).