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

C20H23N5O4S — CID 22513470

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C20H23N5O4S/c26-17-4-2-8-25(17)20-23-22-19(30-20)24-7-1-3-14(11-24)18(27)21-10-13-5-6-15-16(9-13)29-12-28-15/h5-6,9,14H,1-4,7-8,10-12H2,(H,21,27)
InChIKeyATDRCAWASUDJAB-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.93
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 22513470) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID22513470
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C20H23N5O4S/c26-17-4-2-8-25(17)20-23-22-19(30-20)24-7-1-3-14(11-24)18(27)21-10-13-5-6-15-16(9-13)29-12-28-15/h5-6,9,14H,1-4,7-8,10-12H2,(H,21,27)
InChIKeyATDRCAWASUDJAB-UHFFFAOYSA-N
XLogP1.93
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 22513470) is N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc(N3CCCC3=O)s2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is ATDRCAWASUDJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c26-17-4-2-8-25(17)20-23-22-19(30-20)24-7-1-3-14(11-24)18(27)21-10-13-5-6-15-16(9-13)29-12-28-15/h5-6,9,14H,1-4,7-8,10-12H2,(H,21,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 22513470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).