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

C22H31FN6OS — CID 46956144

IUPAC1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCN(C)CCN1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1
InChIInChI=1S/C22H31FN6OS/c1-26(2)7-8-27-9-11-29(12-10-27)22(30)15-28-13-19(17-3-5-18(23)6-4-17)20(14-28)21-16-31-25-24-21/h3-6,16,19-20H,7-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyCPSSCVQXICBBPE-UXHICEINSA-N
MW446.60 g/mol
LogP1.57
Rot. Bonds7

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

1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 46956144) has the molecular formula C22H31FN6OS and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID46956144
Molecular FormulaC22H31FN6OS
Molecular Weight446.60 g/mol
Exact Mass446.23
IUPAC Name1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCN(C)CCN1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1
InChIInChI=1S/C22H31FN6OS/c1-26(2)7-8-27-9-11-29(12-10-27)22(30)15-28-13-19(17-3-5-18(23)6-4-17)20(14-28)21-16-31-25-24-21/h3-6,16,19-20H,7-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyCPSSCVQXICBBPE-UXHICEINSA-N
XLogP1.57
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]piperazin-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]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (CID 46956144) is 1-[4-[2-(dimethylamino)ethyl]piperazin-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]piperazin-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]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is CN(C)CCN1CCN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)CC1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is CPSSCVQXICBBPE-UXHICEINSA-N. The full InChI is InChI=1S/C22H31FN6OS/c1-26(2)7-8-27-9-11-29(12-10-27)22(30)15-28-13-19(17-3-5-18(23)6-4-17)20(14-28)21-16-31-25-24-21/h3-6,16,19-20H,7-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 446.60 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46956144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).