N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C25H20FN3O2S — CID 26002579

IUPACN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4CCSc5ccc(F)cc54)cc3)o2)cc1
InChIInChI=1S/C25H20FN3O2S/c1-15-2-4-17(5-3-15)24-28-29-25(31-24)18-8-6-16(7-9-18)23(30)27-21-12-13-32-22-11-10-19(26)14-20(21)22/h2-11,14,21H,12-13H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyTVSCNLHTQOQBPO-NRFANRHFSA-N
MW445.52 g/mol
LogP5.82
Rot. Bonds4

About N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 26002579) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID26002579
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4CCSc5ccc(F)cc54)cc3)o2)cc1
InChIInChI=1S/C25H20FN3O2S/c1-15-2-4-17(5-3-15)24-28-29-25(31-24)18-8-6-16(7-9-18)23(30)27-21-12-13-32-22-11-10-19(26)14-20(21)22/h2-11,14,21H,12-13H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyTVSCNLHTQOQBPO-NRFANRHFSA-N
XLogP5.82
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625358
4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 75903187
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
CID 166403528
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
CID 47088892
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25490735
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 55935959
4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide
CID 24509572

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 26002579) is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4CCSc5ccc(F)cc54)cc3)o2)cc1.
What is the InChIKey of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is TVSCNLHTQOQBPO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-15-2-4-17(5-3-15)24-28-29-25(31-24)18-8-6-16(7-9-18)23(30)27-21-12-13-32-22-11-10-19(26)14-20(21)22/h2-11,14,21H,12-13H2,1H3,(H,27,30)/t21-/m0/s1.
What are the key properties of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 26002579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).