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

C13H24N4OS — CID 91787763

IUPAC(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)NCCCc1csc(N)n1
InChIInChI=1S/C13H24N4OS/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)/t11-/m0/s1
InChIKeyYAFGMGUDWDVOEX-NSHDSACASA-N
MW284.43 g/mol
LogP1.41
Rot. Bonds8

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

(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 91787763) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide
PubChem CID91787763
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)NCCCc1csc(N)n1
InChIInChI=1S/C13H24N4OS/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)/t11-/m0/s1
InChIKeyYAFGMGUDWDVOEX-NSHDSACASA-N
XLogP1.41
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.41
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?
The IUPAC name of (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide (CID 91787763) is (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)NCCCc1csc(N)n1.
What is the InChIKey of (2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is YAFGMGUDWDVOEX-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N4OS/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)/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?
(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 284.43 g/mol, XLogP of 1.41, 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 is sourced from PubChem (CID 91787763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).