N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide

C22H23FN2O2S2 — CID 41271730

IUPACN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCCOc1ccc(-c2nc(NC(=O)CCCSc3ccc(F)cc3)sc2C)cc1
InChIInChI=1S/C22H23FN2O2S2/c1-3-27-18-10-6-16(7-11-18)21-15(2)29-22(25-21)24-20(26)5-4-14-28-19-12-8-17(23)9-13-19/h6-13H,3-5,14H2,1-2H3,(H,24,25,26)
InChIKeyNVVJKVQSVPATPA-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.17
Rot. Bonds9

About N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 41271730) has the molecular formula C22H23FN2O2S2 and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID41271730
Molecular FormulaC22H23FN2O2S2
Molecular Weight430.57 g/mol
Exact Mass430.12
IUPAC NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCCOc1ccc(-c2nc(NC(=O)CCCSc3ccc(F)cc3)sc2C)cc1
InChIInChI=1S/C22H23FN2O2S2/c1-3-27-18-10-6-16(7-11-18)21-15(2)29-22(25-21)24-20(26)5-4-14-28-19-12-8-17(23)9-13-19/h6-13H,3-5,14H2,1-2H3,(H,24,25,26)
InChIKeyNVVJKVQSVPATPA-UHFFFAOYSA-N
XLogP6.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.17
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-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 3323337
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 19210425
2-amino-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177185
4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 19228725
7-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]heptanamide
CID 119681442
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 2102510
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41086947
3-(4-methoxyphenoxy)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 2388192
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 19218771
2-(2-ethoxyphenoxy)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 9094333
3-chloro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 19226381
4-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 3431018

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (CID 41271730) is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is CCOc1ccc(-c2nc(NC(=O)CCCSc3ccc(F)cc3)sc2C)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is NVVJKVQSVPATPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S2/c1-3-27-18-10-6-16(7-11-18)21-15(2)29-22(25-21)24-20(26)5-4-14-28-19-12-8-17(23)9-13-19/h6-13H,3-5,14H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 430.57 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41271730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).