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

C19H24FN5OS — CID 46956142

IUPAC2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1
InChIInChI=1S/C19H24FN5OS/c1-23-6-8-25(9-7-23)19(26)12-24-10-16(14-2-4-15(20)5-3-14)17(11-24)18-13-27-22-21-18/h2-5,13,16-17H,6-12H2,1H3/t16-,17+/m1/s1
InChIKeyYTRCHDBASZGJOS-SJORKVTESA-N
MW389.50 g/mol
LogP1.63
Rot. Bonds4

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

2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 46956142) has the molecular formula C19H24FN5OS and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID46956142
Molecular FormulaC19H24FN5OS
Molecular Weight389.50 g/mol
Exact Mass389.17
IUPAC Name2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1
InChIInChI=1S/C19H24FN5OS/c1-23-6-8-25(9-7-23)19(26)12-24-10-16(14-2-4-15(20)5-3-14)17(11-24)18-13-27-22-21-18/h2-5,13,16-17H,6-12H2,1H3/t16-,17+/m1/s1
InChIKeyYTRCHDBASZGJOS-SJORKVTESA-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 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 46956142) is 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1.
What is the InChIKey of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YTRCHDBASZGJOS-SJORKVTESA-N. The full InChI is InChI=1S/C19H24FN5OS/c1-23-6-8-25(9-7-23)19(26)12-24-10-16(14-2-4-15(20)5-3-14)17(11-24)18-13-27-22-21-18/h2-5,13,16-17H,6-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(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 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46956142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).