1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

C19H24FN5OS — CID 46967731

IUPAC1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)CC1
InChIInChI=1S/C19H24FN5OS/c1-23-6-8-24(9-7-23)12-19(26)25-10-16(14-2-4-15(20)5-3-14)17(11-25)18-13-27-22-21-18/h2-5,13,16-17H,6-12H2,1H3/t16-,17+/m0/s1
InChIKeyMOOYEFWWUSRBKZ-DLBZAZTESA-N
MW389.50 g/mol
LogP1.63
Rot. Bonds4

About 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 46967731) has the molecular formula C19H24FN5OS and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID46967731
Molecular FormulaC19H24FN5OS
Molecular Weight389.50 g/mol
Exact Mass389.17
IUPAC Name1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)CC1
InChIInChI=1S/C19H24FN5OS/c1-23-6-8-24(9-7-23)12-19(26)25-10-16(14-2-4-15(20)5-3-14)17(11-25)18-13-27-22-21-18/h2-5,13,16-17H,6-12H2,1H3/t16-,17+/m0/s1
InChIKeyMOOYEFWWUSRBKZ-DLBZAZTESA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 46967731) is 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)CC1.
What is the InChIKey of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MOOYEFWWUSRBKZ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24FN5OS/c1-23-6-8-24(9-7-23)12-19(26)25-10-16(14-2-4-15(20)5-3-14)17(11-25)18-13-27-22-21-18/h2-5,13,16-17H,6-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 389.50 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46967731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).