N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride

C18H27Cl2N3O2S — CID 119570933

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cccc(OCc2csc(C)n2)c1.Cl.Cl
InChIInChI=1S/C18H25N3O2S.2ClH/c1-4-18(5-2,12-19)21-17(22)14-7-6-8-16(9-14)23-10-15-11-24-13(3)20-15;;/h6-9,11H,4-5,10,12,19H2,1-3H3,(H,21,22);2*1H
InChIKeyLYGDBGFXONISNG-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.12
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride

N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride (PubChem CID 119570933) has the molecular formula C18H27Cl2N3O2S and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride
PubChem CID119570933
Molecular FormulaC18H27Cl2N3O2S
Molecular Weight420.41 g/mol
Exact Mass419.12
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cccc(OCc2csc(C)n2)c1.Cl.Cl
InChIInChI=1S/C18H25N3O2S.2ClH/c1-4-18(5-2,12-19)21-17(22)14-7-6-8-16(9-14)23-10-15-11-24-13(3)20-15;;/h6-9,11H,4-5,10,12,19H2,1-3H3,(H,21,22);2*1H
InChIKeyLYGDBGFXONISNG-UHFFFAOYSA-N
XLogP4.12
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride (CID 119570933) is N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride is CCC(CC)(CN)NC(=O)c1cccc(OCc2csc(C)n2)c1.Cl.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride?
The InChIKey is LYGDBGFXONISNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.2ClH/c1-4-18(5-2,12-19)21-17(22)14-7-6-8-16(9-14)23-10-15-11-24-13(3)20-15;;/h6-9,11H,4-5,10,12,19H2,1-3H3,(H,21,22);2*1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride has a molecular weight of 420.41 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride is sourced from PubChem (CID 119570933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).