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

C20H24BrN5O3S — CID 22513430

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIInChI=1S/C20H24BrN5O3S/c1-29-16-5-4-15(21)11-14(16)12-22-18(28)13-6-9-25(10-7-13)19-23-24-20(30-19)26-8-2-3-17(26)27/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,22,28)
InChIKeyKNGNLBCPIBITEX-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-4-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 22513430) 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-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID22513430
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-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIInChI=1S/C20H24BrN5O3S/c1-29-16-5-4-15(21)11-14(16)12-22-18(28)13-6-9-25(10-7-13)19-23-24-20(30-19)26-8-2-3-17(26)27/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,22,28)
InChIKeyKNGNLBCPIBITEX-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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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513382
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 22513427
N-(3-methoxybenzyl)-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide
CID 22513393
N-(5-bromo-2-methoxybenzyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513522
2-(5-Bromo-2-methoxyphenyl)-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 355774
N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513420
N-[(2-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513424
1-[5-(2-Oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]-N-{[4-(propan-2-yloxy)phenyl]methyl}piperidine-4-carboxamide
CID 22513428
N-[(2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513484
N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513485
N-[(2-Methoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513607
N-[(2-Ethoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513625

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-4-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 22513430) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-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-4-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1ccc(Br)cc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is KNGNLBCPIBITEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S/c1-29-16-5-4-15(21)11-14(16)12-22-18(28)13-6-9-25(10-7-13)19-23-24-20(30-19)26-8-2-3-17(26)27/h4-5,11,13H,2-3,6-10,12H2,1H3,(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-4-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-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-4-carboxamide is sourced from PubChem (CID 22513430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).