(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide

C20H21N3OS — CID 8803422

IUPAC(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
SMILESCN(Cc1nc2ccccc2s1)[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-23(13-18-22-16-9-5-6-10-17(16)25-18)19(14-7-3-2-4-8-14)20(24)21-15-11-12-15/h2-10,15,19H,11-13H2,1H3,(H,21,24)/t19-/m1/s1
InChIKeyBEXHKNIJHHWIPG-LJQANCHMSA-N
MW351.48 g/mol
LogP3.75
Rot. Bonds6

About (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide

(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide (PubChem CID 8803422) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
PubChem CID8803422
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
SMILESCN(Cc1nc2ccccc2s1)[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-23(13-18-22-16-9-5-6-10-17(16)25-18)19(14-7-3-2-4-8-14)20(24)21-15-11-12-15/h2-10,15,19H,11-13H2,1H3,(H,21,24)/t19-/m1/s1
InChIKeyBEXHKNIJHHWIPG-LJQANCHMSA-N
XLogP3.75
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 8801958
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
CID 55409063
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
CID 8802469
(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
CID 34902087
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400
N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 18146723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide (CID 8803422) is (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide is CN(Cc1nc2ccccc2s1)[C@@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide?
The InChIKey is BEXHKNIJHHWIPG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-23(13-18-22-16-9-5-6-10-17(16)25-18)19(14-7-3-2-4-8-14)20(24)21-15-11-12-15/h2-10,15,19H,11-13H2,1H3,(H,21,24)/t19-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide?
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide has a molecular weight of 351.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 8803422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).