3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride

C14H25Cl2N3OS — CID 120503984

IUPAC3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)C(C)C(C)N)CCC2.Cl.Cl
InChIInChI=1S/C14H23N3OS.2ClH/c1-8(9(2)15)14(18)17(4)12-7-5-6-11-13(12)19-10(3)16-11;;/h8-9,12H,5-7,15H2,1-4H3;2*1H
InChIKeyXIUDGIJIHAWTMF-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.11
Rot. Bonds3

About 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride

3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride (PubChem CID 120503984) has the molecular formula C14H25Cl2N3OS and a molecular weight of 354.35 g/mol. Its IUPAC name is 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride
PubChem CID120503984
Molecular FormulaC14H25Cl2N3OS
Molecular Weight354.35 g/mol
Exact Mass353.11
IUPAC Name3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)C(C)C(C)N)CCC2.Cl.Cl
InChIInChI=1S/C14H23N3OS.2ClH/c1-8(9(2)15)14(18)17(4)12-7-5-6-11-13(12)19-10(3)16-11;;/h8-9,12H,5-7,15H2,1-4H3;2*1H
InChIKeyXIUDGIJIHAWTMF-UHFFFAOYSA-N
XLogP3.11
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride?
The IUPAC name of 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride (CID 120503984) is 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride is Cc1nc2c(s1)C(N(C)C(=O)C(C)C(C)N)CCC2.Cl.Cl.
What is the InChIKey of 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride?
The InChIKey is XIUDGIJIHAWTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.2ClH/c1-8(9(2)15)14(18)17(4)12-7-5-6-11-13(12)19-10(3)16-11;;/h8-9,12H,5-7,15H2,1-4H3;2*1H.
What are the key properties of 3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride?
3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride has a molecular weight of 354.35 g/mol, XLogP of 3.11, 3 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-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride is sourced from PubChem (CID 120503984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).