N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H16ClF3N2O3S — CID 43836868

IUPACN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(NC(=O)C2COc3ccccc3O2)sc1Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H16ClF3N2O3S/c1-11-18(9-12-8-13(21(23,24)25)6-7-14(12)22)31-20(26-11)27-19(28)17-10-29-15-4-2-3-5-16(15)30-17/h2-8,17H,9-10H2,1H3,(H,26,27,28)
InChIKeyOFXIMIZYMLYZEA-UHFFFAOYSA-N
MW468.88 g/mol
LogP5.49
Rot. Bonds4

About N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43836868) has the molecular formula C21H16ClF3N2O3S and a molecular weight of 468.88 g/mol. Its IUPAC name is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43836868
Molecular FormulaC21H16ClF3N2O3S
Molecular Weight468.88 g/mol
Exact Mass468.05
IUPAC NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(NC(=O)C2COc3ccccc3O2)sc1Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H16ClF3N2O3S/c1-11-18(9-12-8-13(21(23,24)25)6-7-14(12)22)31-20(26-11)27-19(28)17-10-29-15-4-2-3-5-16(15)30-17/h2-8,17H,9-10H2,1H3,(H,26,27,28)
InChIKeyOFXIMIZYMLYZEA-UHFFFAOYSA-N
XLogP5.49
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43836868) is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(NC(=O)C2COc3ccccc3O2)sc1Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OFXIMIZYMLYZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3S/c1-11-18(9-12-8-13(21(23,24)25)6-7-14(12)22)31-20(26-11)27-19(28)17-10-29-15-4-2-3-5-16(15)30-17/h2-8,17H,9-10H2,1H3,(H,26,27,28).
What are the key properties of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 468.88 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43836868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).