N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

C19H14F3N5O4S — CID 53100204

IUPACN-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H14F3N5O4S/c20-19(21,22)11-3-1-2-4-12(11)25-18(29)23-8-15-26-27-17(32-15)16(28)24-10-5-6-13-14(7-10)31-9-30-13/h1-7H,8-9H2,(H,24,28)(H2,23,25,29)
InChIKeyBEJDCJFLMQMGCN-UHFFFAOYSA-N
MW465.41 g/mol
LogP3.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100204) has the molecular formula C19H14F3N5O4S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100204
Molecular FormulaC19H14F3N5O4S
Molecular Weight465.41 g/mol
Exact Mass465.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H14F3N5O4S/c20-19(21,22)11-3-1-2-4-12(11)25-18(29)23-8-15-26-27-17(32-15)16(28)24-10-5-6-13-14(7-10)31-9-30-13/h1-7H,8-9H2,(H,24,28)(H2,23,25,29)
InChIKeyBEJDCJFLMQMGCN-UHFFFAOYSA-N
XLogP3.86
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100203
N-(1,3-benzodioxol-5-yl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099994
N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100214
N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100000
N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53042704
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100372
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319623

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100204) is N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BEJDCJFLMQMGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4S/c20-19(21,22)11-3-1-2-4-12(11)25-18(29)23-8-15-26-27-17(32-15)16(28)24-10-5-6-13-14(7-10)31-9-30-13/h1-7H,8-9H2,(H,24,28)(H2,23,25,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).