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

C19H18N4OS — CID 17491400

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
SMILESCC(C(=O)Nc1ccccc1C#N)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N4OS/c1-13(19(24)22-15-8-4-3-7-14(15)11-20)23(2)12-18-21-16-9-5-6-10-17(16)25-18/h3-10,13H,12H2,1-2H3,(H,22,24)
InChIKeyJDCHUUPMBRTOBH-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.63
Rot. Bonds5

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

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide (PubChem CID 17491400) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
PubChem CID17491400
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
SMILESCC(C(=O)Nc1ccccc1C#N)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N4OS/c1-13(19(24)22-15-8-4-3-7-14(15)11-20)23(2)12-18-21-16-9-5-6-10-17(16)25-18/h3-10,13H,12H2,1-2H3,(H,22,24)
InChIKeyJDCHUUPMBRTOBH-UHFFFAOYSA-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

(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
CID 34902087
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9390450
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
CID 8802469
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
CID 9298914
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8802297
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
N-(2-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271243
(2R)-N-(2-cyanophenyl)-2-[(4-ethylphenyl)methyl-methylamino]propanamide
CID 8515756
N-(2-cyanophenyl)-2-[(4-ethylphenyl)methyl-methylamino]propanamide
CID 51168320
(2R)-N-(2-cyanophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517865

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide (CID 17491400) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide is CC(C(=O)Nc1ccccc1C#N)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide?
The InChIKey is JDCHUUPMBRTOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13(19(24)22-15-8-4-3-7-14(15)11-20)23(2)12-18-21-16-9-5-6-10-17(16)25-18/h3-10,13H,12H2,1-2H3,(H,22,24).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-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 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 17491400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).