(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C23H28FN5OS2 — CID 41271408

IUPAC(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C23H28FN5OS2/c1-16(28-12-4-3-5-13-28)21-26-27-23(29(21)19-10-8-18(24)9-11-19)32-17(2)22(30)25-15-20-7-6-14-31-20/h6-11,14,16-17H,3-5,12-13,15H2,1-2H3,(H,25,30)/t16-,17+/m0/s1
InChIKeyYFWQJNSXWIVAAD-DLBZAZTESA-N
MW473.64 g/mol
LogP4.81
Rot. Bonds8

About (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 41271408) has the molecular formula C23H28FN5OS2 and a molecular weight of 473.64 g/mol. Its IUPAC name is (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID41271408
Molecular FormulaC23H28FN5OS2
Molecular Weight473.64 g/mol
Exact Mass473.17
IUPAC Name(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C23H28FN5OS2/c1-16(28-12-4-3-5-13-28)21-26-27-23(29(21)19-10-8-18(24)9-11-19)32-17(2)22(30)25-15-20-7-6-14-31-20/h6-11,14,16-17H,3-5,12-13,15H2,1-2H3,(H,25,30)/t16-,17+/m0/s1
InChIKeyYFWQJNSXWIVAAD-DLBZAZTESA-N
XLogP4.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Related Compounds

(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
(2R)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679633
(2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679629
2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 43041034
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41292350
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7256979
(2R)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201462
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201458
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25398594
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8882650

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 41271408) is (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is C[C@@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCc1cccs1.
What is the InChIKey of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is YFWQJNSXWIVAAD-DLBZAZTESA-N. The full InChI is InChI=1S/C23H28FN5OS2/c1-16(28-12-4-3-5-13-28)21-26-27-23(29(21)19-10-8-18(24)9-11-19)32-17(2)22(30)25-15-20-7-6-14-31-20/h6-11,14,16-17H,3-5,12-13,15H2,1-2H3,(H,25,30)/t16-,17+/m0/s1.
What are the key properties of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 473.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 41271408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).