(1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

C20H23FN6O3S — CID 130221919

IUPAC(1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCCn1cc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)c(C)n1
InChIInChI=1S/C20H23FN6O3S/c1-4-27-11-17(13(2)25-27)30-20(29)26(3)10-16-12-31-19(23-16)24-18(28)22-9-14-6-5-7-15(21)8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyNIJRBRSFCDJUJD-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.76
Rot. Bonds7

About (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

(1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 130221919) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
PubChem CID130221919
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name(1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCCn1cc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)c(C)n1
InChIInChI=1S/C20H23FN6O3S/c1-4-27-11-17(13(2)25-27)30-20(29)26(3)10-16-12-31-19(23-16)24-18(28)22-9-14-6-5-7-15(21)8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyNIJRBRSFCDJUJD-UHFFFAOYSA-N
XLogP3.76
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (CID 130221919) is (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is CCn1cc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)c(C)n1.
What is the InChIKey of (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is NIJRBRSFCDJUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-4-27-11-17(13(2)25-27)30-20(29)26(3)10-16-12-31-19(23-16)24-18(28)22-9-14-6-5-7-15(21)8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,23,24,28).
What are the key properties of (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
(1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 446.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-methylpyrazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 130221919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).