(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide

C19H18N4OS — CID 8802663

IUPAC(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N4OS/c1-13(19(24)21-15-9-7-14(11-20)8-10-15)23(2)12-18-22-16-5-3-4-6-17(16)25-18/h3-10,13H,12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyWXTRUHYSHZISSI-ZDUSSCGKSA-N
MW350.45 g/mol
LogP3.63
Rot. Bonds5

About (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide

(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide (PubChem CID 8802663) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
PubChem CID8802663
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N4OS/c1-13(19(24)21-15-9-7-14(11-20)8-10-15)23(2)12-18-22-16-5-3-4-6-17(16)25-18/h3-10,13H,12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyWXTRUHYSHZISSI-ZDUSSCGKSA-N
XLogP3.63
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400
2-[benzyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 17405256
(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-methoxyphenyl)propanamide
CID 17494260
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
CID 8802469
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
CID 55409063
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 17437833
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8802297
N-(4-cyanophenyl)-2-[ethyl(methyl)amino]propanamide
CID 43263401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide (CID 8802663) is (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide?
The InChIKey is WXTRUHYSHZISSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13(19(24)21-15-9-7-14(11-20)8-10-15)23(2)12-18-22-16-5-3-4-6-17(16)25-18/h3-10,13H,12H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide?
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide has a molecular weight of 350.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 8802663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).