4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C21H28FN5O3S — CID 3414729

IUPAC4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1F
InChIInChI=1S/C21H28FN5O3S/c1-14(2)20-24-25-21(31-20)23-18(28)6-7-19(29)27-10-8-26(9-11-27)13-15-4-5-17(30-3)16(22)12-15/h4-5,12,14H,6-11,13H2,1-3H3,(H,23,25,28)
InChIKeyCLRFDGCRONTZDM-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.87
Rot. Bonds8

About 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 3414729) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID3414729
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1F
InChIInChI=1S/C21H28FN5O3S/c1-14(2)20-24-25-21(31-20)23-18(28)6-7-19(29)27-10-8-26(9-11-27)13-15-4-5-17(30-3)16(22)12-15/h4-5,12,14H,6-11,13H2,1-3H3,(H,23,25,28)
InChIKeyCLRFDGCRONTZDM-UHFFFAOYSA-N
XLogP2.87
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 3414729) is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1F.
What is the InChIKey of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is CLRFDGCRONTZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-14(2)20-24-25-21(31-20)23-18(28)6-7-19(29)27-10-8-26(9-11-27)13-15-4-5-17(30-3)16(22)12-15/h4-5,12,14H,6-11,13H2,1-3H3,(H,23,25,28).
What are the key properties of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 449.55 g/mol, XLogP of 2.87, 8 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]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 3414729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).