1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C21H33N5O4S — CID 17119112

IUPAC1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCCOCCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)s1
InChIInChI=1S/C21H33N5O4S/c1-5-30-11-8-16-23-24-20(31-16)22-18(28)14-6-9-25(10-7-14)19(29)15-12-17(27)26(13-15)21(2,3)4/h14-15H,5-13H2,1-4H3,(H,22,24,28)
InChIKeyILPNGFIIQKPSFE-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.94
Rot. Bonds7

About 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 17119112) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID17119112
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCCOCCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)s1
InChIInChI=1S/C21H33N5O4S/c1-5-30-11-8-16-23-24-20(31-16)22-18(28)14-6-9-25(10-7-14)19(29)15-12-17(27)26(13-15)21(2,3)4/h14-15H,5-13H2,1-4H3,(H,22,24,28)
InChIKeyILPNGFIIQKPSFE-UHFFFAOYSA-N
XLogP1.94
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 17119112) is 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CCOCCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)s1.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is ILPNGFIIQKPSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-5-30-11-8-16-23-24-20(31-16)22-18(28)14-6-9-25(10-7-14)19(29)15-12-17(27)26(13-15)21(2,3)4/h14-15H,5-13H2,1-4H3,(H,22,24,28).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17119112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).