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

C21H25N3OS — CID 55409063

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
SMILESCC(CNC(=O)C(C)N(C)Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-15(17-9-5-4-6-10-17)13-22-21(25)16(2)24(3)14-20-23-18-11-7-8-12-19(18)26-20/h4-12,15-16H,13-14H2,1-3H3,(H,22,25)
InChIKeyBJHDCYGJFONJOK-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.04
Rot. Bonds7

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

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide (PubChem CID 55409063) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
PubChem CID55409063
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
SMILESCC(CNC(=O)C(C)N(C)Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-15(17-9-5-4-6-10-17)13-22-21(25)16(2)24(3)14-20-23-18-11-7-8-12-19(18)26-20/h4-12,15-16H,13-14H2,1-3H3,(H,22,25)
InChIKeyBJHDCYGJFONJOK-UHFFFAOYSA-N
XLogP4.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 17437833
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
CID 8802469
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400
(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
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-phenylpropyl)acetamide
CID 43012669
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
CID 8803422
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide (CID 55409063) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide is CC(CNC(=O)C(C)N(C)Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide?
The InChIKey is BJHDCYGJFONJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15(17-9-5-4-6-10-17)13-22-21(25)16(2)24(3)14-20-23-18-11-7-8-12-19(18)26-20/h4-12,15-16H,13-14H2,1-3H3,(H,22,25).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide has a molecular weight of 367.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide is sourced from PubChem (CID 55409063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).