N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C22H19FN6O2S2 — CID 87095139

IUPACN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C22H19FN6O2S2/c1-29(20(30)18-13-32-19(27-18)15-5-3-7-24-10-15)11-17-12-33-22(26-17)28-21(31)25-9-14-4-2-6-16(23)8-14/h2-8,10,12-13H,9,11H2,1H3,(H2,25,26,28,31)
InChIKeyFDAFEVDMXYITSB-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.39
Rot. Bonds7

About N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 87095139) has the molecular formula C22H19FN6O2S2 and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID87095139
Molecular FormulaC22H19FN6O2S2
Molecular Weight482.57 g/mol
Exact Mass482.10
IUPAC NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C22H19FN6O2S2/c1-29(20(30)18-13-32-19(27-18)15-5-3-7-24-10-15)11-17-12-33-22(26-17)28-21(31)25-9-14-4-2-6-16(23)8-14/h2-8,10,12-13H,9,11H2,1H3,(H2,25,26,28,31)
InChIKeyFDAFEVDMXYITSB-UHFFFAOYSA-N
XLogP4.39
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 87095139) is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1csc(-c2cccnc2)n1.
What is the InChIKey of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is FDAFEVDMXYITSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S2/c1-29(20(30)18-13-32-19(27-18)15-5-3-7-24-10-15)11-17-12-33-22(26-17)28-21(31)25-9-14-4-2-6-16(23)8-14/h2-8,10,12-13H,9,11H2,1H3,(H2,25,26,28,31).
What are the key properties of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87095139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).