3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride

C11H21Cl2N3OS — CID 120502763

IUPAC3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride
SMILESCc1nc(CN(C)C(=O)C(C)C(C)N)cs1.Cl.Cl
InChIInChI=1S/C11H19N3OS.2ClH/c1-7(8(2)12)11(15)14(4)5-10-6-16-9(3)13-10;;/h6-8H,5,12H2,1-4H3;2*1H
InChIKeyATEFPKFAKCSYSU-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.24
Rot. Bonds4

About 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride

3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride (PubChem CID 120502763) has the molecular formula C11H21Cl2N3OS and a molecular weight of 314.28 g/mol. Its IUPAC name is 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride
PubChem CID120502763
Molecular FormulaC11H21Cl2N3OS
Molecular Weight314.28 g/mol
Exact Mass313.08
IUPAC Name3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride
SMILESCc1nc(CN(C)C(=O)C(C)C(C)N)cs1.Cl.Cl
InChIInChI=1S/C11H19N3OS.2ClH/c1-7(8(2)12)11(15)14(4)5-10-6-16-9(3)13-10;;/h6-8H,5,12H2,1-4H3;2*1H
InChIKeyATEFPKFAKCSYSU-UHFFFAOYSA-N
XLogP2.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 76923800
3-amino-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)butanamide;dihydrochloride
CID 120503373
2-(1-aminoethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 66390687
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 42609218
2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanehydrazide
CID 63585043
1-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119841638
2-(diethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 86855478
4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentan-2-one
CID 64696462
3-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119841605
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80614966
(2R)-2-amino-N-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methylpropanamide;dihydrochloride
CID 119895740
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride (CID 120502763) is 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride is Cc1nc(CN(C)C(=O)C(C)C(C)N)cs1.Cl.Cl.
What is the InChIKey of 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride?
The InChIKey is ATEFPKFAKCSYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS.2ClH/c1-7(8(2)12)11(15)14(4)5-10-6-16-9(3)13-10;;/h6-8H,5,12H2,1-4H3;2*1H.
What are the key properties of 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride?
3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride has a molecular weight of 314.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride is sourced from PubChem (CID 120502763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).