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

C21H30FN5O2S — CID 3640184

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOCCN(CCC(=O)NCCN1CCCC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C21H30FN5O2S/c1-29-15-14-27(12-8-20(28)23-9-13-26-10-2-3-11-26)21-24-19(25-30-21)16-17-4-6-18(22)7-5-17/h4-7H,2-3,8-16H2,1H3,(H,23,28)
InChIKeyWSIVCZRSMMVDGA-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.32
Rot. Bonds12

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

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 3640184) has the molecular formula C21H30FN5O2S and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID3640184
Molecular FormulaC21H30FN5O2S
Molecular Weight435.57 g/mol
Exact Mass435.21
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOCCN(CCC(=O)NCCN1CCCC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C21H30FN5O2S/c1-29-15-14-27(12-8-20(28)23-9-13-26-10-2-3-11-26)21-24-19(25-30-21)16-17-4-6-18(22)7-5-17/h4-7H,2-3,8-16H2,1H3,(H,23,28)
InChIKeyWSIVCZRSMMVDGA-UHFFFAOYSA-N
XLogP2.32
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methoxypropyl)propanamide
CID 3998477
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 3661704
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
CID 3917975
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-hexylpropanamide
CID 4578691
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-propan-2-ylpropanamide
CID 3447254
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-cyclohexylpropanamide
CID 5158760
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 3300151
N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylpropanamide
CID 3995132
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]hexanamide
CID 5196028

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 3640184) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide is COCCN(CCC(=O)NCCN1CCCC1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is WSIVCZRSMMVDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2S/c1-29-15-14-27(12-8-20(28)23-9-13-26-10-2-3-11-26)21-24-19(25-30-21)16-17-4-6-18(22)7-5-17/h4-7H,2-3,8-16H2,1H3,(H,23,28).
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 435.57 g/mol, XLogP of 2.32, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 3640184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).