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

C24H29N5OS — CID 20926352

IUPAC(4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2
InChIKeyQREVWNVSFCZWGU-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.03
Rot. Bonds5

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

(4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone (PubChem CID 20926352) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
PubChem CID20926352
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2
InChIKeyQREVWNVSFCZWGU-UHFFFAOYSA-N
XLogP4.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone (CID 20926352) is (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The InChIKey is QREVWNVSFCZWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone has a molecular weight of 435.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 20926352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).