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

C17H21N3O3S — CID 119570302

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H21N3O3S/c1-3-17(4-2,9-18)20-15(21)12-8-24-16(19-12)11-5-6-13-14(7-11)23-10-22-13/h5-8H,3-4,9-10,18H2,1-2H3,(H,20,21)
InChIKeyGKPHXFWBRJGZDU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.79
Rot. Bonds6

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

N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 119570302) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID119570302
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H21N3O3S/c1-3-17(4-2,9-18)20-15(21)12-8-24-16(19-12)11-5-6-13-14(7-11)23-10-22-13/h5-8H,3-4,9-10,18H2,1-2H3,(H,20,21)
InChIKeyGKPHXFWBRJGZDU-UHFFFAOYSA-N
XLogP2.79
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.79
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-4-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide (CID 119570302) is N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide is CCC(CC)(CN)NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is GKPHXFWBRJGZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-17(4-2,9-18)20-15(21)12-8-24-16(19-12)11-5-6-13-14(7-11)23-10-22-13/h5-8H,3-4,9-10,18H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.79, 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-4-carboxamide is sourced from PubChem (CID 119570302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).