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

C21H28FN5O3S — CID 664549

IUPAC4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1
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)13-15-12-16(22)4-5-17(15)30-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,23,25,28)
InChIKeyNTMSGSHPCMREQO-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.87
Rot. Bonds8

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

4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 664549) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID664549
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1
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)13-15-12-16(22)4-5-17(15)30-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,23,25,28)
InChIKeyNTMSGSHPCMREQO-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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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 663757
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-[4-(2-p-tolyloxy-ethyl)-piperazin-1-yl]-butyramide
CID 4538458
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 1400789
N-(2-Methoxy-benzyl)-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1414750
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4282665
4-(4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1384245
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl]-4-oxobutanamide
CID 3915892
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 6469564
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 663447
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 938952

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-fluoro-2-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-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 664549) is 4-[4-[(5-fluoro-2-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-[(5-fluoro-2-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-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1.
What is the InChIKey of 4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is NTMSGSHPCMREQO-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)13-15-12-16(22)4-5-17(15)30-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,23,25,28).
What are the key properties of 4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(5-fluoro-2-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-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 664549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).