1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide

C23H29N5OS — CID 20889478

IUPAC1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCCc3ccccc3)CC2)s1
InChIInChI=1S/C23H29N5OS/c1-17-10-11-18(2)28(17)23-26-25-22(30-23)27-15-12-20(13-16-27)21(29)24-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,20H,6,9,12-16H2,1-2H3,(H,24,29)
InChIKeyUMNSTZWVGXVWOA-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.91
Rot. Bonds7

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

1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide (PubChem CID 20889478) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
PubChem CID20889478
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCCc3ccccc3)CC2)s1
InChIInChI=1S/C23H29N5OS/c1-17-10-11-18(2)28(17)23-26-25-22(30-23)27-15-12-20(13-16-27)21(29)24-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,20H,6,9,12-16H2,1-2H3,(H,24,29)
InChIKeyUMNSTZWVGXVWOA-UHFFFAOYSA-N
XLogP3.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.91
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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Related Compounds

1-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46333856
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20889517
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 22513389
N-(3-phenylpropyl)-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidine-4-carboxamide
CID 20952026
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
1-benzyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46773938
N-(3-phenylpropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29136292
(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92678856
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpiperidine-4-carboxamide
CID 3963425
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 20889474
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 20889496
N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 3240892

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide (CID 20889478) is 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide is Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCCc3ccccc3)CC2)s1.
What is the InChIKey of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is UMNSTZWVGXVWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-17-10-11-18(2)28(17)23-26-25-22(30-23)27-15-12-20(13-16-27)21(29)24-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,20H,6,9,12-16H2,1-2H3,(H,24,29).
What are the key properties of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 423.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20889478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).