(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride

C13H26Cl2N4OS — CID 154902774

IUPAC(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride
SMILESCN[C@@H](CC(C)C)C(=O)NCCCc1csc(N)n1.Cl.Cl
InChIInChI=1S/C13H24N4OS.2ClH/c1-9(2)7-11(15-3)12(18)16-6-4-5-10-8-19-13(14)17-10;;/h8-9,11,15H,4-7H2,1-3H3,(H2,14,17)(H,16,18);2*1H/t11-;;/m0../s1
InChIKeyYFMJAGBFWVWYMQ-IDMXKUIJSA-N
MW357.35 g/mol
LogP2.25
Rot. Bonds8

About (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride

(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride (PubChem CID 154902774) has the molecular formula C13H26Cl2N4OS and a molecular weight of 357.35 g/mol. Its IUPAC name is (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride
PubChem CID154902774
Molecular FormulaC13H26Cl2N4OS
Molecular Weight357.35 g/mol
Exact Mass356.12
IUPAC Name(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride
SMILESCN[C@@H](CC(C)C)C(=O)NCCCc1csc(N)n1.Cl.Cl
InChIInChI=1S/C13H24N4OS.2ClH/c1-9(2)7-11(15-3)12(18)16-6-4-5-10-8-19-13(14)17-10;;/h8-9,11,15H,4-7H2,1-3H3,(H2,14,17)(H,16,18);2*1H/t11-;;/m0../s1
InChIKeyYFMJAGBFWVWYMQ-IDMXKUIJSA-N
XLogP2.25
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride?
The IUPAC name of (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride (CID 154902774) is (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride?
The canonical SMILES for (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride is CN[C@@H](CC(C)C)C(=O)NCCCc1csc(N)n1.Cl.Cl.
What is the InChIKey of (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride?
The InChIKey is YFMJAGBFWVWYMQ-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H24N4OS.2ClH/c1-9(2)7-11(15-3)12(18)16-6-4-5-10-8-19-13(14)17-10;;/h8-9,11,15H,4-7H2,1-3H3,(H2,14,17)(H,16,18);2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride?
(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride has a molecular weight of 357.35 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride is sourced from PubChem (CID 154902774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).