N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C21H18ClFN2O2S — CID 1176007

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1ccccc1F)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClFN2O2S/c22-15-9-7-14(8-10-15)19-13-28-21(24-19)25(12-16-4-3-11-27-16)20(26)17-5-1-2-6-18(17)23/h1-2,5-10,13,16H,3-4,11-12H2/t16-/m1/s1
InChIKeyKBEUPUNKDLLRQN-MRXNPFEDSA-N
MW416.91 g/mol
LogP5.43
Rot. Bonds5

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 1176007) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID1176007
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1ccccc1F)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClFN2O2S/c22-15-9-7-14(8-10-15)19-13-28-21(24-19)25(12-16-4-3-11-27-16)20(26)17-5-1-2-6-18(17)23/h1-2,5-10,13,16H,3-4,11-12H2/t16-/m1/s1
InChIKeyKBEUPUNKDLLRQN-MRXNPFEDSA-N
XLogP5.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 1176007) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(c1ccccc1F)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KBEUPUNKDLLRQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c22-15-9-7-14(8-10-15)19-13-28-21(24-19)25(12-16-4-3-11-27-16)20(26)17-5-1-2-6-18(17)23/h1-2,5-10,13,16H,3-4,11-12H2/t16-/m1/s1.
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 416.91 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 1176007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).