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

C16H25N5O2S — CID 20958137

IUPACN-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C16H25N5O2S/c1-2-3-8-17-14(23)12-6-4-9-20(11-12)15-18-19-16(24-15)21-10-5-7-13(21)22/h12H,2-11H2,1H3,(H,17,23)
InChIKeyYZBULOMJCOKTNN-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.80
Rot. Bonds6

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

N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 20958137) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID20958137
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C16H25N5O2S/c1-2-3-8-17-14(23)12-6-4-9-20(11-12)15-18-19-16(24-15)21-10-5-7-13(21)22/h12H,2-11H2,1H3,(H,17,23)
InChIKeyYZBULOMJCOKTNN-UHFFFAOYSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.80
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-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 20958137) is N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1.
What is the InChIKey of N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is YZBULOMJCOKTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-2-3-8-17-14(23)12-6-4-9-20(11-12)15-18-19-16(24-15)21-10-5-7-13(21)22/h12H,2-11H2,1H3,(H,17,23).
What are the key properties of N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 20958137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).