N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C24H30N6OS — CID 5307224

IUPACN-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C24H30N6OS/c31-22(25-21-10-14-28(15-11-21)18-19-6-2-1-3-7-19)20-8-16-30(17-9-20)24-27-26-23(32-24)29-12-4-5-13-29/h1-7,12-13,20-21H,8-11,14-18H2,(H,25,31)
InChIKeyZXZXCIDJOGCTSX-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.33
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 5307224) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID5307224
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C24H30N6OS/c31-22(25-21-10-14-28(15-11-21)18-19-6-2-1-3-7-19)20-8-16-30(17-9-20)24-27-26-23(32-24)29-12-4-5-13-29/h1-7,12-13,20-21H,8-11,14-18H2,(H,25,31)
InChIKeyZXZXCIDJOGCTSX-UHFFFAOYSA-N
XLogP3.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 5307224) is N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is ZXZXCIDJOGCTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c31-22(25-21-10-14-28(15-11-21)18-19-6-2-1-3-7-19)20-8-16-30(17-9-20)24-27-26-23(32-24)29-12-4-5-13-29/h1-7,12-13,20-21H,8-11,14-18H2,(H,25,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 5307224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).