N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H19FN2O2S2 — CID 25487043

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C21H19FN2O2S2/c1-13-20(28-19(23-13)12-26-15-8-6-14(22)7-9-15)21(25)24-17-10-11-27-18-5-3-2-4-16(17)18/h2-9,17H,10-12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyVKOLMTJFDQGLJA-QGZVFWFLSA-N
MW414.53 g/mol
LogP5.14
Rot. Bonds5

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 25487043) has the molecular formula C21H19FN2O2S2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID25487043
Molecular FormulaC21H19FN2O2S2
Molecular Weight414.53 g/mol
Exact Mass414.09
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C21H19FN2O2S2/c1-13-20(28-19(23-13)12-26-15-8-6-14(22)7-9-15)21(25)24-17-10-11-27-18-5-3-2-4-16(17)18/h2-9,17H,10-12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyVKOLMTJFDQGLJA-QGZVFWFLSA-N
XLogP5.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 25487043) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VKOLMTJFDQGLJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19FN2O2S2/c1-13-20(28-19(23-13)12-26-15-8-6-14(22)7-9-15)21(25)24-17-10-11-27-18-5-3-2-4-16(17)18/h2-9,17H,10-12H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25487043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).