N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride

C12H23Cl2N3OS — CID 119495976

IUPACN-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride
SMILESCc1nc(CCCC(=O)NCCC(C)N)cs1.Cl.Cl
InChIInChI=1S/C12H21N3OS.2ClH/c1-9(13)6-7-14-12(16)5-3-4-11-8-17-10(2)15-11;;/h8-9H,3-7,13H2,1-2H3,(H,14,16);2*1H
InChIKeyJOJLJQBKRJVTLL-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.47
Rot. Bonds7

About N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride

N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride (PubChem CID 119495976) has the molecular formula C12H23Cl2N3OS and a molecular weight of 328.31 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride
PubChem CID119495976
Molecular FormulaC12H23Cl2N3OS
Molecular Weight328.31 g/mol
Exact Mass327.09
IUPAC NameN-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride
SMILESCc1nc(CCCC(=O)NCCC(C)N)cs1.Cl.Cl
InChIInChI=1S/C12H21N3OS.2ClH/c1-9(13)6-7-14-12(16)5-3-4-11-8-17-10(2)15-11;;/h8-9H,3-7,13H2,1-2H3,(H,14,16);2*1H
InChIKeyJOJLJQBKRJVTLL-UHFFFAOYSA-N
XLogP2.47
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
5-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 106033629
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527040
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide
CID 119598146
N-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332684
(2S)-2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 106047524
N-(3-aminobutyl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119499665
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107299981
4-amino-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 120565652
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride (CID 119495976) is N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride is Cc1nc(CCCC(=O)NCCC(C)N)cs1.Cl.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride?
The InChIKey is JOJLJQBKRJVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS.2ClH/c1-9(13)6-7-14-12(16)5-3-4-11-8-17-10(2)15-11;;/h8-9H,3-7,13H2,1-2H3,(H,14,16);2*1H.
What are the key properties of N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride?
N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride has a molecular weight of 328.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride is sourced from PubChem (CID 119495976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).