N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide

C27H34FN5O2S — CID 3290371

IUPACN-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
SMILESCOCCN(CCC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H34FN5O2S/c1-35-18-17-33(27-30-25(31-36-27)19-21-7-9-23(28)10-8-21)16-13-26(34)29-24-11-14-32(15-12-24)20-22-5-3-2-4-6-22/h2-10,24H,11-20H2,1H3,(H,29,34)
InChIKeyIAPGUXBNWWZROW-UHFFFAOYSA-N
MW511.67 g/mol
LogP3.89
Rot. Bonds12

About N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide

N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide (PubChem CID 3290371) has the molecular formula C27H34FN5O2S and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
PubChem CID3290371
Molecular FormulaC27H34FN5O2S
Molecular Weight511.67 g/mol
Exact Mass511.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
SMILESCOCCN(CCC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H34FN5O2S/c1-35-18-17-33(27-30-25(31-36-27)19-21-7-9-23(28)10-8-21)16-13-26(34)29-24-11-14-32(15-12-24)20-22-5-3-2-4-6-22/h2-10,24H,11-20H2,1H3,(H,29,34)
InChIKeyIAPGUXBNWWZROW-UHFFFAOYSA-N
XLogP3.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
CID 3406711
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3419811
N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3540257
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3891895
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
CID 3999439
1-[4-(2-Fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 4006599
N-[5-(diethylamino)pentan-2-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 4202557
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
CID 4261699
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-pentylacetamide
CID 4326975
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 4643903

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide (CID 3290371) is N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide is COCCN(CCC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
The InChIKey is IAPGUXBNWWZROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2S/c1-35-18-17-33(27-30-25(31-36-27)19-21-7-9-23(28)10-8-21)16-13-26(34)29-24-11-14-32(15-12-24)20-22-5-3-2-4-6-22/h2-10,24H,11-20H2,1H3,(H,29,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide has a molecular weight of 511.67 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide is sourced from PubChem (CID 3290371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).