N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide

C13H9F3N4O4S — CID 87843493

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide
SMILESO=CN(C(=O)Nc1nnc(C(F)(F)F)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H9F3N4O4S/c14-13(15,16)10-18-19-11(25-10)17-12(22)20(6-21)7-1-2-8-9(5-7)24-4-3-23-8/h1-2,5-6H,3-4H2,(H,17,19,22)
InChIKeyGOCAAROSSJCQDF-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.52
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide (PubChem CID 87843493) has the molecular formula C13H9F3N4O4S and a molecular weight of 374.30 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide
PubChem CID87843493
Molecular FormulaC13H9F3N4O4S
Molecular Weight374.30 g/mol
Exact Mass374.03
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide
SMILESO=CN(C(=O)Nc1nnc(C(F)(F)F)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H9F3N4O4S/c14-13(15,16)10-18-19-11(25-10)17-12(22)20(6-21)7-1-2-8-9(5-7)24-4-3-23-8/h1-2,5-6H,3-4H2,(H,17,19,22)
InChIKeyGOCAAROSSJCQDF-UHFFFAOYSA-N
XLogP2.52
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-phenylphenyl)carbamoyl]formamide
CID 87843803
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 55636668
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide
CID 87843314
N-[(2,4-dichlorophenyl)carbamoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide
CID 87843944
N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10269870
N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-iodo-2-methylphenyl)carbamoyl]formamide
CID 87844318
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-(trifluoromethyl)phenyl]formamide
CID 22245929
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
CID 87843542
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
CID 22245951

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide (CID 87843493) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide is O=CN(C(=O)Nc1nnc(C(F)(F)F)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide?
The InChIKey is GOCAAROSSJCQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4S/c14-13(15,16)10-18-19-11(25-10)17-12(22)20(6-21)7-1-2-8-9(5-7)24-4-3-23-8/h1-2,5-6H,3-4H2,(H,17,19,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide has a molecular weight of 374.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide is sourced from PubChem (CID 87843493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).