N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide

C21H18FN5O4S — CID 87095207

IUPACN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H18FN5O4S/c1-27(18(28)13-5-6-16-17(8-13)31-21(30)25-16)10-15-11-32-20(24-15)26-19(29)23-9-12-3-2-4-14(22)7-12/h2-8,11H,9-10H2,1H3,(H,25,30)(H2,23,24,26,29)
InChIKeyOPXHQGMNBJXFOW-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.31
Rot. Bonds6

About N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 87095207) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
PubChem CID87095207
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H18FN5O4S/c1-27(18(28)13-5-6-16-17(8-13)31-21(30)25-16)10-15-11-32-20(24-15)26-19(29)23-9-12-3-2-4-14(22)7-12/h2-8,11H,9-10H2,1H3,(H,25,30)(H2,23,24,26,29)
InChIKeyOPXHQGMNBJXFOW-UHFFFAOYSA-N
XLogP3.31
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-oxo-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide (CID 87095207) is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is OPXHQGMNBJXFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-27(18(28)13-5-6-16-17(8-13)31-21(30)25-16)10-15-11-32-20(24-15)26-19(29)23-9-12-3-2-4-14(22)7-12/h2-8,11H,9-10H2,1H3,(H,25,30)(H2,23,24,26,29).
What are the key properties of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-oxo-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 87095207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).