2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide

C16H16N2O5S — CID 95305807

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
SMILESO=C(NO[C@H]1CCCCO1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H16N2O5S/c19-15(18-23-14-3-1-2-6-20-14)11-8-24-16(17-11)10-4-5-12-13(7-10)22-9-21-12/h4-5,7-8,14H,1-3,6,9H2,(H,18,19)/t14-/m0/s1
InChIKeyKPECQBSKFJASQA-AWEZNQCLSA-N
MW348.38 g/mol
LogP2.73
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide (PubChem CID 95305807) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
PubChem CID95305807
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
SMILESO=C(NO[C@H]1CCCCO1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H16N2O5S/c19-15(18-23-14-3-1-2-6-20-14)11-8-24-16(17-11)10-4-5-12-13(7-10)22-9-21-12/h4-5,7-8,14H,1-3,6,9H2,(H,18,19)/t14-/m0/s1
InChIKeyKPECQBSKFJASQA-AWEZNQCLSA-N
XLogP2.73
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[(2R)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
CID 95174222
N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119610815
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 119570302
2-acetamido-N-[(2R)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
CID 94824310
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
CID 119213695
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119569947
N-(2-amino-2-ethylbutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119641293
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119456827
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide (CID 95305807) is 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide is O=C(NO[C@H]1CCCCO1)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide?
The InChIKey is KPECQBSKFJASQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-15(18-23-14-3-1-2-6-20-14)11-8-24-16(17-11)10-4-5-12-13(7-10)22-9-21-12/h4-5,7-8,14H,1-3,6,9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95305807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).