(4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone

C22H26N6OS — CID 5307215

IUPAC(4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N6OS/c29-20(26-15-13-25(14-16-26)19-8-2-1-3-9-19)18-7-6-12-28(17-18)22-24-23-21(30-22)27-10-4-5-11-27/h1-5,8-11,18H,6-7,12-17H2
InChIKeyCIWNIJJEDQFTNQ-UHFFFAOYSA-N
MW422.56 g/mol
LogP2.89
Rot. Bonds4

About (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone

(4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone (PubChem CID 5307215) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone
PubChem CID5307215
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name(4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N6OS/c29-20(26-15-13-25(14-16-26)19-8-2-1-3-9-19)18-7-6-12-28(17-18)22-24-23-21(30-22)27-10-4-5-11-27/h1-5,8-11,18H,6-7,12-17H2
InChIKeyCIWNIJJEDQFTNQ-UHFFFAOYSA-N
XLogP2.89
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone (CID 5307215) is (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone is O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?
The InChIKey is CIWNIJJEDQFTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c29-20(26-15-13-25(14-16-26)19-8-2-1-3-9-19)18-7-6-12-28(17-18)22-24-23-21(30-22)27-10-4-5-11-27/h1-5,8-11,18H,6-7,12-17H2.
What are the key properties of (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?
(4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone has a molecular weight of 422.56 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 5307215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).