[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone

C22H28N6O2S — CID 11669357

IUPAC[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C22H28N6O2S/c29-20(17-14-18(23-15-17)21(30)26-8-4-5-9-26)27-10-12-28(13-11-27)22-24-19(25-31-22)16-6-2-1-3-7-16/h1-3,6-7,17-18,23H,4-5,8-15H2/t17-,18-/m0/s1
InChIKeyGEUMIEIEKKCMCZ-ROUUACIJSA-N
MW440.57 g/mol
LogP1.45
Rot. Bonds4

About [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone

[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (PubChem CID 11669357) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
PubChem CID11669357
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C22H28N6O2S/c29-20(17-14-18(23-15-17)21(30)26-8-4-5-9-26)27-10-12-28(13-11-27)22-24-19(25-31-22)16-6-2-1-3-7-16/h1-3,6-7,17-18,23H,4-5,8-15H2/t17-,18-/m0/s1
InChIKeyGEUMIEIEKKCMCZ-ROUUACIJSA-N
XLogP1.45
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (CID 11669357) is [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The InChIKey is GEUMIEIEKKCMCZ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H28N6O2S/c29-20(17-14-18(23-15-17)21(30)26-8-4-5-9-26)27-10-12-28(13-11-27)22-24-19(25-31-22)16-6-2-1-3-7-16/h1-3,6-7,17-18,23H,4-5,8-15H2/t17-,18-/m0/s1.
What are the key properties of [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone has a molecular weight of 440.57 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 11669357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).