N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide

C12H7F3N4O4S — CID 10269870

IUPACN-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=O)c1ccc2c(c1)OCO2)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H7F3N4O4S/c13-12(14,15)9-18-19-11(24-9)17-10(21)16-8(20)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2,(H2,16,17,19,20,21)
InChIKeyVZANBWOSAQLTAE-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.25
Rot. Bonds2

About N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide

N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10269870) has the molecular formula C12H7F3N4O4S and a molecular weight of 360.27 g/mol. Its IUPAC name is N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID10269870
Molecular FormulaC12H7F3N4O4S
Molecular Weight360.27 g/mol
Exact Mass360.01
IUPAC NameN-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=O)c1ccc2c(c1)OCO2)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H7F3N4O4S/c13-12(14,15)9-18-19-11(24-9)17-10(21)16-8(20)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2,(H2,16,17,19,20,21)
InChIKeyVZANBWOSAQLTAE-UHFFFAOYSA-N
XLogP2.25
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 71778697
4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782402
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide
CID 87843493
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
CID 94655336
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870

Frequently Asked Questions

What is the IUPAC name of N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide (CID 10269870) is N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=O)c1ccc2c(c1)OCO2)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VZANBWOSAQLTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O4S/c13-12(14,15)9-18-19-11(24-9)17-10(21)16-8(20)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2,(H2,16,17,19,20,21).
What are the key properties of N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 360.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10269870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).