2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide

C15H17N3O3S — CID 117085721

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide
SMILESCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-2-5-16-14(19)13-8-18-15(22-13)17-7-10-3-4-11-12(6-10)21-9-20-11/h3-4,6,8H,2,5,7,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyZEELLXCTFVOPRB-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.62
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide (PubChem CID 117085721) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide
PubChem CID117085721
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide
SMILESCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-2-5-16-14(19)13-8-18-15(22-13)17-7-10-3-4-11-12(6-10)21-9-20-11/h3-4,6,8H,2,5,7,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyZEELLXCTFVOPRB-UHFFFAOYSA-N
XLogP2.62
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide
CID 117090083
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 9035628
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651361
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
5-(1,3-benzodioxol-5-ylmethylamino)-N,N-dipropylpyridine-2-carboxamide
CID 109190646
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide (CID 117085721) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide is CCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZEELLXCTFVOPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-2-5-16-14(19)13-8-18-15(22-13)17-7-10-3-4-11-12(6-10)21-9-20-11/h3-4,6,8H,2,5,7,9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117085721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).