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

C23H32FN5OS — CID 46956548

IUPAC1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCN(C)CCC1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1
InChIInChI=1S/C23H32FN5OS/c1-27(2)10-7-17-8-11-29(12-9-17)23(30)15-28-13-20(18-3-5-19(24)6-4-18)21(14-28)22-16-31-26-25-22/h3-6,16-17,20-21H,7-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyVVUMSLXSVBKOLM-RTWAWAEBSA-N
MW445.61 g/mol
LogP3.05
Rot. Bonds7

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

1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 46956548) has the molecular formula C23H32FN5OS and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID46956548
Molecular FormulaC23H32FN5OS
Molecular Weight445.61 g/mol
Exact Mass445.23
IUPAC Name1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCN(C)CCC1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1
InChIInChI=1S/C23H32FN5OS/c1-27(2)10-7-17-8-11-29(12-9-17)23(30)15-28-13-20(18-3-5-19(24)6-4-18)21(14-28)22-16-31-26-25-22/h3-6,16-17,20-21H,7-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyVVUMSLXSVBKOLM-RTWAWAEBSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (CID 46956548) is 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is CN(C)CCC1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is VVUMSLXSVBKOLM-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H32FN5OS/c1-27(2)10-7-17-8-11-29(12-9-17)23(30)15-28-13-20(18-3-5-19(24)6-4-18)21(14-28)22-16-31-26-25-22/h3-6,16-17,20-21H,7-15H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46956548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).