2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C16H22Cl2N4OS2 — CID 119869794

IUPAC2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCc1nc(C(=O)Nc2cccc(CN3CCSCC3)c2)cs1
InChIInChI=1S/C16H20N4OS2.2ClH/c17-9-15-19-14(11-23-15)16(21)18-13-3-1-2-12(8-13)10-20-4-6-22-7-5-20;;/h1-3,8,11H,4-7,9-10,17H2,(H,18,21);2*1H
InChIKeyAFJGKAPHOCZDFK-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.25
Rot. Bonds5

About 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119869794) has the molecular formula C16H22Cl2N4OS2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119869794
Molecular FormulaC16H22Cl2N4OS2
Molecular Weight421.42 g/mol
Exact Mass420.06
IUPAC Name2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCc1nc(C(=O)Nc2cccc(CN3CCSCC3)c2)cs1
InChIInChI=1S/C16H20N4OS2.2ClH/c17-9-15-19-14(11-23-15)16(21)18-13-3-1-2-12(8-13)10-20-4-6-22-7-5-20;;/h1-3,8,11H,4-7,9-10,17H2,(H,18,21);2*1H
InChIKeyAFJGKAPHOCZDFK-UHFFFAOYSA-N
XLogP3.25
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 119902608
2-(aminomethyl)-N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119853111
2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119759636
2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 120647909
2-(aminomethyl)-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119869869
2-(aminomethyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119832087
2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 119872753
2-(aminomethyl)-N-(3-cyclopentyloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119714966
2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119710762
2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
1-amino-N-[3-(thiomorpholin-4-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119869772
2-(aminomethyl)-N-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66378221

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119869794) is 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NCc1nc(C(=O)Nc2cccc(CN3CCSCC3)c2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is AFJGKAPHOCZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2.2ClH/c17-9-15-19-14(11-23-15)16(21)18-13-3-1-2-12(8-13)10-20-4-6-22-7-5-20;;/h1-3,8,11H,4-7,9-10,17H2,(H,18,21);2*1H.
What are the key properties of 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 421.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119869794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).