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

C20H31N5O4S — CID 17119092

IUPAC1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCCOCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)s1
InChIInChI=1S/C20H31N5O4S/c1-5-29-12-15-22-23-19(30-15)21-17(27)13-6-8-24(9-7-13)18(28)14-10-16(26)25(11-14)20(2,3)4/h13-14H,5-12H2,1-4H3,(H,21,23,27)
InChIKeyMKQBAQVWGOEOSO-UHFFFAOYSA-N
MW437.57 g/mol
LogP1.90
Rot. Bonds6

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

1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 17119092) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID17119092
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCCOCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)s1
InChIInChI=1S/C20H31N5O4S/c1-5-29-12-15-22-23-19(30-15)21-17(27)13-6-8-24(9-7-13)18(28)14-10-16(26)25(11-14)20(2,3)4/h13-14H,5-12H2,1-4H3,(H,21,23,27)
InChIKeyMKQBAQVWGOEOSO-UHFFFAOYSA-N
XLogP1.90
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 17119092) is 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-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-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CCOCc1nnc(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-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is MKQBAQVWGOEOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-5-29-12-15-22-23-19(30-15)21-17(27)13-6-8-24(9-7-13)18(28)14-10-16(26)25(11-14)20(2,3)4/h13-14H,5-12H2,1-4H3,(H,21,23,27).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 1.90, 6 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-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17119092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).