N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide

C21H17FN2O2S2 — CID 8702534

IUPACN-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESO=C(CCCSc1ccc(F)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C21H17FN2O2S2/c22-15-7-9-16(10-8-15)27-11-3-6-20(25)24-21-23-17(13-28-21)19-12-14-4-1-2-5-18(14)26-19/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,23,24,25)
InChIKeyCJWNSSOMRPUCOA-UHFFFAOYSA-N
MW412.51 g/mol
LogP6.21
Rot. Bonds7

About N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 8702534) has the molecular formula C21H17FN2O2S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID8702534
Molecular FormulaC21H17FN2O2S2
Molecular Weight412.51 g/mol
Exact Mass412.07
IUPAC NameN-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESO=C(CCCSc1ccc(F)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C21H17FN2O2S2/c22-15-7-9-16(10-8-15)27-11-3-6-20(25)24-21-23-17(13-28-21)19-12-14-4-1-2-5-18(14)26-19/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,23,24,25)
InChIKeyCJWNSSOMRPUCOA-UHFFFAOYSA-N
XLogP6.21
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 18589698
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 8702470
4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 41086951
4-(benzenesulfonyl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]butanamide
CID 25319300
3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide
CID 41324862
4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 18585641
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-4-phenylsulfanylbutanamide
CID 4038932
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25319309
3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide
CID 41255563
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 9367760
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
CID 18585565

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (CID 8702534) is N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is O=C(CCCSc1ccc(F)cc1)Nc1nc(-c2cc3ccccc3o2)cs1.
What is the InChIKey of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is CJWNSSOMRPUCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S2/c22-15-7-9-16(10-8-15)27-11-3-6-20(25)24-21-23-17(13-28-21)19-12-14-4-1-2-5-18(14)26-19/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,23,24,25).
What are the key properties of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 412.51 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 8702534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).