3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide

C21H20FN3O2S2 — CID 112805239

IUPAC3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H20FN3O2S2/c22-17-8-6-16(7-9-17)18-13-28-21(24-18)29-14-20(27)25(11-10-19(23)26)12-15-4-2-1-3-5-15/h1-9,13H,10-12,14H2,(H2,23,26)
InChIKeyUYOBTDQEFHDZLG-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.95
Rot. Bonds9

About 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide

3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide (PubChem CID 112805239) has the molecular formula C21H20FN3O2S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide
PubChem CID112805239
Molecular FormulaC21H20FN3O2S2
Molecular Weight429.54 g/mol
Exact Mass429.10
IUPAC Name3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H20FN3O2S2/c22-17-8-6-16(7-9-17)18-13-28-21(24-18)29-14-20(27)25(11-10-19(23)26)12-15-4-2-1-3-5-15/h1-9,13H,10-12,14H2,(H2,23,26)
InChIKeyUYOBTDQEFHDZLG-UHFFFAOYSA-N
XLogP3.95
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 24571885
3-[benzyl-(2-quinolin-2-ylsulfanylacetyl)amino]propanamide
CID 41165036
3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide
CID 24570591
3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
CID 42150550
3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide
CID 55867289
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-benzyl-N-(2-phenylethyl)acetamide
CID 4814614
N-benzyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16508073
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2496108
N-benzyl-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 134028397
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4617531

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide (CID 112805239) is 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide is NC(=O)CCN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide?
The InChIKey is UYOBTDQEFHDZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S2/c22-17-8-6-16(7-9-17)18-13-28-21(24-18)29-14-20(27)25(11-10-19(23)26)12-15-4-2-1-3-5-15/h1-9,13H,10-12,14H2,(H2,23,26).
What are the key properties of 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide?
3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide has a molecular weight of 429.54 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 112805239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).