N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide

C14H16N2O4S — CID 110765232

IUPACN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2o1
InChIInChI=1S/C14H16N2O4S/c1-9-15-12-4-3-10(7-13(12)20-9)14(17)16(2)11-5-6-21(18,19)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyKXDROLQHIUTQRY-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.40
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide (PubChem CID 110765232) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide
PubChem CID110765232
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2o1
InChIInChI=1S/C14H16N2O4S/c1-9-15-12-4-3-10(7-13(12)20-9)14(17)16(2)11-5-6-21(18,19)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyKXDROLQHIUTQRY-UHFFFAOYSA-N
XLogP1.40
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766511
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24679427
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide
CID 110697472
N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide
CID 56730207
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24679501

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide (CID 110765232) is N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide is Cc1nc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2o1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is KXDROLQHIUTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-15-12-4-3-10(7-13(12)20-9)14(17)16(2)11-5-6-21(18,19)8-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 110765232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).