N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C13H18N2O4S — CID 154758302

IUPACN-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C13H18N2O4S/c1-8-6-20(17,18)7-10(8)14-13(16)12-9-4-2-3-5-11(9)19-15-12/h8,10H,2-7H2,1H3,(H,14,16)/t8-,10+/m0/s1
InChIKeyWFUCSKCWLVURIZ-WCBMZHEXSA-N
MW298.36 g/mol
LogP0.72
Rot. Bonds2

About N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 154758302) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID154758302
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C13H18N2O4S/c1-8-6-20(17,18)7-10(8)14-13(16)12-9-4-2-3-5-11(9)19-15-12/h8,10H,2-7H2,1H3,(H,14,16)/t8-,10+/m0/s1
InChIKeyWFUCSKCWLVURIZ-WCBMZHEXSA-N
XLogP0.72
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3245435
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CID 17254362
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297
N-(1-methylsulfonylpiperidin-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
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N-(2,3-dihydro-1H-inden-1-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
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N-(5-methyl-1,2-oxazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3241508
1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone
CID 74234470
N-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 124892973
N-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
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N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 124860896
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclohexyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 154758302) is N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1noc2c1CCCC2.
What is the InChIKey of N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is WFUCSKCWLVURIZ-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-6-20(17,18)7-10(8)14-13(16)12-9-4-2-3-5-11(9)19-15-12/h8,10H,2-7H2,1H3,(H,14,16)/t8-,10+/m0/s1.
What are the key properties of N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 298.36 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 154758302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).