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

C20H25N5O3S — CID 22513393

IUPACN-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1
InChIInChI=1S/C20H25N5O3S/c1-28-16-5-2-4-14(12-16)13-21-18(27)15-7-10-24(11-8-15)19-22-23-20(29-19)25-9-3-6-17(25)26/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,21,27)
InChIKeyBUEGCUUYXJQFCC-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.21
Rot. Bonds6

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

N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 22513393) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID22513393
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1
InChIInChI=1S/C20H25N5O3S/c1-28-16-5-2-4-14(12-16)13-21-18(27)15-7-10-24(11-8-15)19-22-23-20(29-19)25-9-3-6-17(25)26/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,21,27)
InChIKeyBUEGCUUYXJQFCC-UHFFFAOYSA-N
XLogP2.21
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 22513393) is N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is BUEGCUUYXJQFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-28-16-5-2-4-14(12-16)13-21-18(27)15-7-10-24(11-8-15)19-22-23-20(29-19)25-9-3-6-17(25)26/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,21,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 22513393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).