(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide

C20H19N3OS — CID 52812485

IUPAC(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
SMILESCN(CC#N)C(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H19N3OS/c1-20(15-8-4-3-5-9-15,19(24)23(2)13-12-21)14-18-22-16-10-6-7-11-17(16)25-18/h3-11H,13-14H2,1-2H3/t20-/m1/s1
InChIKeyINMNCTXPIZGHBG-HXUWFJFHSA-N
MW349.46 g/mol
LogP3.78
Rot. Bonds5

About (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide

(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide (PubChem CID 52812485) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
PubChem CID52812485
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
SMILESCN(CC#N)C(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H19N3OS/c1-20(15-8-4-3-5-9-15,19(24)23(2)13-12-21)14-18-22-16-10-6-7-11-17(16)25-18/h3-11H,13-14H2,1-2H3/t20-/m1/s1
InChIKeyINMNCTXPIZGHBG-HXUWFJFHSA-N
XLogP3.78
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
CID 55405785
3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide
CID 46399250
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide?
The IUPAC name of (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide (CID 52812485) is (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide.
What is the SMILES notation for (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide?
The canonical SMILES for (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide is CN(CC#N)C(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide?
The InChIKey is INMNCTXPIZGHBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-20(15-8-4-3-5-9-15,19(24)23(2)13-12-21)14-18-22-16-10-6-7-11-17(16)25-18/h3-11H,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide?
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide has a molecular weight of 349.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide is sourced from PubChem (CID 52812485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).