(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide

C19H20N4O2S — CID 31734325

IUPAC(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H20N4O2S/c1-13(20-19(25)21-14-8-4-3-5-9-14)18(24)23(2)12-17-22-15-10-6-7-11-16(15)26-17/h3-11,13H,12H2,1-2H3,(H2,20,21,25)/t13-/m0/s1
InChIKeyPZSZIOQTQDAAMI-ZDUSSCGKSA-N
MW368.46 g/mol
LogP3.46
Rot. Bonds5

About (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide

(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide (PubChem CID 31734325) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
PubChem CID31734325
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H20N4O2S/c1-13(20-19(25)21-14-8-4-3-5-9-14)18(24)23(2)12-17-22-15-10-6-7-11-16(15)26-17/h3-11,13H,12H2,1-2H3,(H2,20,21,25)/t13-/m0/s1
InChIKeyPZSZIOQTQDAAMI-ZDUSSCGKSA-N
XLogP3.46
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9393295
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 9392331
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825489
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 31549169
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide (CID 31734325) is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide is C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide?
The InChIKey is PZSZIOQTQDAAMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13(20-19(25)21-14-8-4-3-5-9-14)18(24)23(2)12-17-22-15-10-6-7-11-16(15)26-17/h3-11,13H,12H2,1-2H3,(H2,20,21,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide?
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide has a molecular weight of 368.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 31734325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).