2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C18H22N4O4S — CID 117082905

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1csc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H22N4O4S/c23-17(19-3-4-22-5-7-24-8-6-22)14-11-27-18(21-14)20-10-13-1-2-15-16(9-13)26-12-25-15/h1-2,9,11H,3-8,10,12H2,(H,19,23)(H,20,21)
InChIKeySULXYKAKMSAXKY-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.55
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 117082905) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID117082905
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1csc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H22N4O4S/c23-17(19-3-4-22-5-7-24-8-6-22)14-11-27-18(21-14)20-10-13-1-2-15-16(9-13)26-12-25-15/h1-2,9,11H,3-8,10,12H2,(H,19,23)(H,20,21)
InChIKeySULXYKAKMSAXKY-UHFFFAOYSA-N
XLogP1.55
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxole-5-carbonylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 46113996
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109301427
2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 5212591
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
6-N-(1,3-benzodioxol-5-yl)-2-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109096496
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 4719981
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 119446990
N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51253349
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109366542
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42831991
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide
CID 46172461
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 117082905) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCOCC1)c1csc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SULXYKAKMSAXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-17(19-3-4-22-5-7-24-8-6-22)14-11-27-18(21-14)20-10-13-1-2-15-16(9-13)26-12-25-15/h1-2,9,11H,3-8,10,12H2,(H,19,23)(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117082905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).