N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide

C21H22FN5O2S — CID 66663087

IUPACN-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide
SMILESCc1cccc(C)c1C(=O)N(C)Cc1nsc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C21H22FN5O2S/c1-13-6-4-7-14(2)18(13)19(28)27(3)12-17-24-21(30-26-17)25-20(29)23-11-15-8-5-9-16(22)10-15/h4-10H,11-12H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyHIEXYTYHCMFYBS-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.89
Rot. Bonds6

About N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide

N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide (PubChem CID 66663087) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide
PubChem CID66663087
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide
SMILESCc1cccc(C)c1C(=O)N(C)Cc1nsc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C21H22FN5O2S/c1-13-6-4-7-14(2)18(13)19(28)27(3)12-17-24-21(30-26-17)25-20(29)23-11-15-8-5-9-16(22)10-15/h4-10H,11-12H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyHIEXYTYHCMFYBS-UHFFFAOYSA-N
XLogP3.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide?
The IUPAC name of N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide (CID 66663087) is N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide.
What is the SMILES notation for N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide?
The canonical SMILES for N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide is Cc1cccc(C)c1C(=O)N(C)Cc1nsc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide?
The InChIKey is HIEXYTYHCMFYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13-6-4-7-14(2)18(13)19(28)27(3)12-17-24-21(30-26-17)25-20(29)23-11-15-8-5-9-16(22)10-15/h4-10H,11-12H2,1-3H3,(H2,23,24,25,26,29).
What are the key properties of N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide?
N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide has a molecular weight of 427.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2,6-trimethylbenzamide is sourced from PubChem (CID 66663087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).