N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

C18H23Cl2N3O3S — CID 119610815

IUPACN-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H21N3O3S.2ClH/c19-8-12-3-1-2-4-13(12)20-17(22)14-9-25-18(21-14)11-5-6-15-16(7-11)24-10-23-15;;/h5-7,9,12-13H,1-4,8,10,19H2,(H,20,22);2*1H
InChIKeyHSULNOVSYWNOKC-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.63
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119610815) has the molecular formula C18H23Cl2N3O3S and a molecular weight of 432.37 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119610815
Molecular FormulaC18H23Cl2N3O3S
Molecular Weight432.37 g/mol
Exact Mass431.08
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H21N3O3S.2ClH/c19-8-12-3-1-2-4-13(12)20-17(22)14-9-25-18(21-14)11-5-6-15-16(7-11)24-10-23-15;;/h5-7,9,12-13H,1-4,8,10,19H2,(H,20,22);2*1H
InChIKeyHSULNOVSYWNOKC-UHFFFAOYSA-N
XLogP3.63
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119604930
N-[2-(aminomethyl)cyclohexyl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
CID 119612533
N-[2-(aminomethyl)cyclohexyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119612343
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide
CID 119602212
N-[2-(aminomethyl)cyclohexyl]-2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxamide
CID 119612433
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 119570302
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
CID 95305807
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119602507
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
N-[2-(aminomethyl)cyclohexyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 119612272
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
CID 119213695

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119610815) is N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NCC1CCCCC1NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is HSULNOVSYWNOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.2ClH/c19-8-12-3-1-2-4-13(12)20-17(22)14-9-25-18(21-14)11-5-6-15-16(7-11)24-10-23-15;;/h5-7,9,12-13H,1-4,8,10,19H2,(H,20,22);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 432.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119610815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).