4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

C22H30FN5O3S — CID 3292212

IUPAC4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1F
InChIInChI=1S/C22H30FN5O3S/c1-15(2)12-20-25-26-22(32-20)24-19(29)6-7-21(30)28-10-8-27(9-11-28)14-16-4-5-18(31-3)17(23)13-16/h4-5,13,15H,6-12,14H2,1-3H3,(H,24,26,29)
InChIKeyJHHAMQOEALLLRE-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.95
Rot. Bonds9

About 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 3292212) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID3292212
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1F
InChIInChI=1S/C22H30FN5O3S/c1-15(2)12-20-25-26-22(32-20)24-19(29)6-7-21(30)28-10-8-27(9-11-28)14-16-4-5-18(31-3)17(23)13-16/h4-5,13,15H,6-12,14H2,1-3H3,(H,24,26,29)
InChIKeyJHHAMQOEALLLRE-UHFFFAOYSA-N
XLogP2.95
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1384245
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46690058
3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848328
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
2-(2,4-difluorophenoxy)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 31902407
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
4-(4-ethylpiperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 940949
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4853205
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 56809976
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 3292212) is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1F.
What is the InChIKey of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is JHHAMQOEALLLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-15(2)12-20-25-26-22(32-20)24-19(29)6-7-21(30)28-10-8-27(9-11-28)14-16-4-5-18(31-3)17(23)13-16/h4-5,13,15H,6-12,14H2,1-3H3,(H,24,26,29).
What are the key properties of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 463.58 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 3292212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).