5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide

C20H18F2N4O2S2 — CID 54406706

IUPAC5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(CSc2nsc(NC(=O)NCc3ccc(F)c(F)c3)c2C(N)=O)cc1
InChIInChI=1S/C20H18F2N4O2S2/c1-11-2-4-12(5-3-11)10-29-19-16(17(23)27)18(30-26-19)25-20(28)24-9-13-6-7-14(21)15(22)8-13/h2-8H,9-10H2,1H3,(H2,23,27)(H2,24,25,28)
InChIKeyVREWWEZVNBWNNZ-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.44
Rot. Bonds7

About 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide

5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide (PubChem CID 54406706) has the molecular formula C20H18F2N4O2S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
PubChem CID54406706
Molecular FormulaC20H18F2N4O2S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Name5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(CSc2nsc(NC(=O)NCc3ccc(F)c(F)c3)c2C(N)=O)cc1
InChIInChI=1S/C20H18F2N4O2S2/c1-11-2-4-12(5-3-11)10-29-19-16(17(23)27)18(30-26-19)25-20(28)24-9-13-6-7-14(21)15(22)8-13/h2-8H,9-10H2,1H3,(H2,23,27)(H2,24,25,28)
InChIKeyVREWWEZVNBWNNZ-UHFFFAOYSA-N
XLogP4.44
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide (CID 54406706) is 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide is Cc1ccc(CSc2nsc(NC(=O)NCc3ccc(F)c(F)c3)c2C(N)=O)cc1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The InChIKey is VREWWEZVNBWNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S2/c1-11-2-4-12(5-3-11)10-29-19-16(17(23)27)18(30-26-19)25-20(28)24-9-13-6-7-14(21)15(22)8-13/h2-8H,9-10H2,1H3,(H2,23,27)(H2,24,25,28).
What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54406706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).