4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C22H19N3O2S — CID 110876919

IUPAC4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc([C@@H](N)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H19N3O2S/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14/h2-13,20H,23H2,1H3,(H,24,25,26)/t20-/m0/s1
InChIKeyBHOBUXPHKZSABC-FQEVSTJZSA-N
MW389.48 g/mol
LogP4.61
Rot. Bonds5

About 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 110876919) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID110876919
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc([C@@H](N)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H19N3O2S/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14/h2-13,20H,23H2,1H3,(H,24,25,26)/t20-/m0/s1
InChIKeyBHOBUXPHKZSABC-FQEVSTJZSA-N
XLogP4.61
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
2-benzamido-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871469
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-pyrrol-1-ylbenzamide
CID 24564408
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(6-methoxy-1,3-benzothiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 18147913
6-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 17395023
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 110876919) is 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(NC(=O)c3ccc([C@@H](N)c4ccccc4)cc3)sc2c1.
What is the InChIKey of 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BHOBUXPHKZSABC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14/h2-13,20H,23H2,1H3,(H,24,25,26)/t20-/m0/s1.
What are the key properties of 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 389.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 110876919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).