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

C19H23FN4OS — CID 46956547

IUPAC2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1C[C@H](c2ccc(F)cc2)[C@@H](c2csnn2)C1)N1CCCCC1
InChIInChI=1S/C19H23FN4OS/c20-15-6-4-14(5-7-15)16-10-23(11-17(16)18-13-26-22-21-18)12-19(25)24-8-2-1-3-9-24/h4-7,13,16-17H,1-3,8-12H2/t16-,17+/m1/s1
InChIKeyXSGHNTQXJNQBIK-SJORKVTESA-N
MW374.49 g/mol
LogP2.87
Rot. Bonds4

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

2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 46956547) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
PubChem CID46956547
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1C[C@H](c2ccc(F)cc2)[C@@H](c2csnn2)C1)N1CCCCC1
InChIInChI=1S/C19H23FN4OS/c20-15-6-4-14(5-7-15)16-10-23(11-17(16)18-13-26-22-21-18)12-19(25)24-8-2-1-3-9-24/h4-7,13,16-17H,1-3,8-12H2/t16-,17+/m1/s1
InChIKeyXSGHNTQXJNQBIK-SJORKVTESA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone (CID 46956547) is 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1C[C@H](c2ccc(F)cc2)[C@@H](c2csnn2)C1)N1CCCCC1.
What is the InChIKey of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is XSGHNTQXJNQBIK-SJORKVTESA-N. The full InChI is InChI=1S/C19H23FN4OS/c20-15-6-4-14(5-7-15)16-10-23(11-17(16)18-13-26-22-21-18)12-19(25)24-8-2-1-3-9-24/h4-7,13,16-17H,1-3,8-12H2/t16-,17+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone?
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 374.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-piperidin-1-ylethanone is sourced from PubChem (CID 46956547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).