N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride

C17H22ClN3O3S — CID 119569852

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-3-17(4-2,9-18)20-15(21)14-8-19-16(24-14)11-5-6-12-13(7-11)23-10-22-12;/h5-8H,3-4,9-10,18H2,1-2H3,(H,20,21);1H
InChIKeyPKLBCGMRFRYRSX-UHFFFAOYSA-N
MW383.90 g/mol
LogP3.21
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 119569852) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID119569852
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-3-17(4-2,9-18)20-15(21)14-8-19-16(24-14)11-5-6-12-13(7-11)23-10-22-12;/h5-8H,3-4,9-10,18H2,1-2H3,(H,20,21);1H
InChIKeyPKLBCGMRFRYRSX-UHFFFAOYSA-N
XLogP3.21
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride (CID 119569852) is N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride is CCC(CC)(CN)NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is PKLBCGMRFRYRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c1-3-17(4-2,9-18)20-15(21)14-8-19-16(24-14)11-5-6-12-13(7-11)23-10-22-12;/h5-8H,3-4,9-10,18H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119569852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).