(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide

C15H19ClN4O2S — CID 153472956

IUPAC(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NCCN
InChIInChI=1S/C15H19ClN4O2S/c1-2-13(21)19-11(15(22)18-6-5-17)8-14-20-10-4-3-9(16)7-12(10)23-14/h3-4,7,11H,2,5-6,8,17H2,1H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeySOTNQIFYORFYFK-NSHDSACASA-N
MW354.86 g/mol
LogP1.46
Rot. Bonds7

About (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide

(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide (PubChem CID 153472956) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
PubChem CID153472956
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NCCN
InChIInChI=1S/C15H19ClN4O2S/c1-2-13(21)19-11(15(22)18-6-5-17)8-14-20-10-4-3-9(16)7-12(10)23-14/h3-4,7,11H,2,5-6,8,17H2,1H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeySOTNQIFYORFYFK-NSHDSACASA-N
XLogP1.46
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 148995529
N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 142442809
(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide
CID 142455047
(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
CID 142442612
N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 174991254
N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide
CID 167017484
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 152901654
(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide
CID 148687759
N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide
CID 148514767
3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
CID 142442834
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide
CID 142455039
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide
CID 162174660

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The IUPAC name of (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide (CID 153472956) is (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide.
What is the SMILES notation for (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The canonical SMILES for (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NCCN.
What is the InChIKey of (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The InChIKey is SOTNQIFYORFYFK-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-2-13(21)19-11(15(22)18-6-5-17)8-14-20-10-4-3-9(16)7-12(10)23-14/h3-4,7,11H,2,5-6,8,17H2,1H3,(H,18,22)(H,19,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide has a molecular weight of 354.86 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide is sourced from PubChem (CID 153472956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).