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

C21H25N5OS — CID 5307781

IUPACN-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C21H25N5OS/c27-19(22-12-6-9-17-7-2-1-3-8-17)18-10-15-26(16-11-18)21-24-23-20(28-21)25-13-4-5-14-25/h1-5,7-8,13-14,18H,6,9-12,15-16H2,(H,22,27)
InChIKeyCOIURHSPZZRMIF-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.29
Rot. Bonds7

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

N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 5307781) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID5307781
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C21H25N5OS/c27-19(22-12-6-9-17-7-2-1-3-8-17)18-10-15-26(16-11-18)21-24-23-20(28-21)25-13-4-5-14-25/h1-5,7-8,13-14,18H,6,9-12,15-16H2,(H,22,27)
InChIKeyCOIURHSPZZRMIF-UHFFFAOYSA-N
XLogP3.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 5307781) is N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(NCCCc1ccccc1)C1CCN(c2nnc(-n3cccc3)s2)CC1.
What is the InChIKey of N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is COIURHSPZZRMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c27-19(22-12-6-9-17-7-2-1-3-8-17)18-10-15-26(16-11-18)21-24-23-20(28-21)25-13-4-5-14-25/h1-5,7-8,13-14,18H,6,9-12,15-16H2,(H,22,27).
What are the key properties of N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 5307781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).