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

C20H21N3O2S — CID 34902087

IUPAC(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O2S/c1-13(20(25)22-16-9-5-4-8-15(16)14(2)24)23(3)12-19-21-17-10-6-7-11-18(17)26-19/h4-11,13H,12H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyDVNVWMFVTPYSOQ-ZDUSSCGKSA-N
MW367.47 g/mol
LogP3.96
Rot. Bonds6

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

(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide (PubChem CID 34902087) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
PubChem CID34902087
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O2S/c1-13(20(25)22-16-9-5-4-8-15(16)14(2)24)23(3)12-19-21-17-10-6-7-11-18(17)26-19/h4-11,13H,12H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyDVNVWMFVTPYSOQ-ZDUSSCGKSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.96
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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
CID 8802469
(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
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
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17468438
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide?
The IUPAC name of (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide (CID 34902087) is (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide.
What is the SMILES notation for (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide?
The canonical SMILES for (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide is CC(=O)c1ccccc1NC(=O)[C@H](C)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide?
The InChIKey is DVNVWMFVTPYSOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13(20(25)22-16-9-5-4-8-15(16)14(2)24)23(3)12-19-21-17-10-6-7-11-18(17)26-19/h4-11,13H,12H2,1-3H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide?
(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide has a molecular weight of 367.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide is sourced from PubChem (CID 34902087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).