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

C20H24BrN5O3S — CID 22513522

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C20H24BrN5O3S/c1-29-16-7-6-15(21)10-14(16)11-22-18(28)13-4-2-8-25(12-13)19-23-24-20(30-19)26-9-3-5-17(26)27/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,22,28)
InChIKeyOBDJCNMPLKLFTI-UHFFFAOYSA-N
MW494.42 g/mol
LogP2.97
Rot. Bonds6

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

N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 22513522) has the molecular formula C20H24BrN5O3S and a molecular weight of 494.42 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID22513522
Molecular FormulaC20H24BrN5O3S
Molecular Weight494.42 g/mol
Exact Mass493.08
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C20H24BrN5O3S/c1-29-16-7-6-15(21)10-14(16)11-22-18(28)13-4-2-8-25(12-13)19-23-24-20(30-19)26-9-3-5-17(26)27/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,22,28)
InChIKeyOBDJCNMPLKLFTI-UHFFFAOYSA-N
XLogP2.97
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 22513522) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is COc1ccc(Br)cc1CNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is OBDJCNMPLKLFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S/c1-29-16-7-6-15(21)10-14(16)11-22-18(28)13-4-2-8-25(12-13)19-23-24-20(30-19)26-9-3-5-17(26)27/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,22,28).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 494.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 22513522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).