N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C13H18N2O5S — CID 119033627

IUPACN-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NS(=O)(=O)CC1CCOC1)c1noc2c1CCCC2
InChIInChI=1S/C13H18N2O5S/c16-13(12-10-3-1-2-4-11(10)20-14-12)15-21(17,18)8-9-5-6-19-7-9/h9H,1-8H2,(H,15,16)
InChIKeyBSJTZORYFDNKEG-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.65
Rot. Bonds4

About N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 119033627) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID119033627
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NS(=O)(=O)CC1CCOC1)c1noc2c1CCCC2
InChIInChI=1S/C13H18N2O5S/c16-13(12-10-3-1-2-4-11(10)20-14-12)15-21(17,18)8-9-5-6-19-7-9/h9H,1-8H2,(H,15,16)
InChIKeyBSJTZORYFDNKEG-UHFFFAOYSA-N
XLogP0.65
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-N-(oxolan-3-ylmethylsulfonyl)-1,3-oxazole-4-carboxamide
CID 102560879
N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3245435
5-cyclopropyl-N-(oxolan-3-ylmethylsulfonyl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 102560873
3-(2-chlorophenyl)-5-methyl-N-[[(3R)-oxolan-3-yl]methylsulfonyl]-1,2-oxazole-4-carboxamide
CID 99704153
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254362
N-(oxan-3-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 138001801
N-[[(3R)-oxolan-3-yl]methylsulfonyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 99704181
N-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 127398339
1-morpholin-4-yl-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]propan-1-one
CID 28735827
N-[3-(4-hydroxypiperidin-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 111433976
N-[[(3S)-oxolan-3-yl]methylsulfonyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 99704126
N-(1-methylsulfonylpiperidin-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 47910461

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 119033627) is N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NS(=O)(=O)CC1CCOC1)c1noc2c1CCCC2.
What is the InChIKey of N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is BSJTZORYFDNKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-13(12-10-3-1-2-4-11(10)20-14-12)15-21(17,18)8-9-5-6-19-7-9/h9H,1-8H2,(H,15,16).
What are the key properties of N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 314.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethylsulfonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 119033627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).