1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide

C22H30FN5O2S — CID 42776933

IUPAC1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
SMILESCCCCN(CCC(=O)N1CCC(C(N)=O)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C22H30FN5O2S/c1-2-3-11-28(14-10-20(29)27-12-8-17(9-13-27)21(24)30)22-25-19(26-31-22)15-16-4-6-18(23)7-5-16/h4-7,17H,2-3,8-15H2,1H3,(H2,24,30)
InChIKeyZTRLCRFWDYQGLP-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.99
Rot. Bonds10

About 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide

1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide (PubChem CID 42776933) has the molecular formula C22H30FN5O2S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
PubChem CID42776933
Molecular FormulaC22H30FN5O2S
Molecular Weight447.58 g/mol
Exact Mass447.21
IUPAC Name1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
SMILESCCCCN(CCC(=O)N1CCC(C(N)=O)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C22H30FN5O2S/c1-2-3-11-28(14-10-20(29)27-12-8-17(9-13-27)21(24)30)22-25-19(26-31-22)15-16-4-6-18(23)7-5-16/h4-7,17H,2-3,8-15H2,1H3,(H2,24,30)
InChIKeyZTRLCRFWDYQGLP-UHFFFAOYSA-N
XLogP2.99
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 7144674
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
CID 3936526
N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 7237923
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylpropanamide
CID 3995132
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 3661704
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7271100
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-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 4280422
1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate
CID 3323399

Frequently Asked Questions

What is the IUPAC name of 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide (CID 42776933) is 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide is CCCCN(CCC(=O)N1CCC(C(N)=O)CC1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide?
The InChIKey is ZTRLCRFWDYQGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2S/c1-2-3-11-28(14-10-20(29)27-12-8-17(9-13-27)21(24)30)22-25-19(26-31-22)15-16-4-6-18(23)7-5-16/h4-7,17H,2-3,8-15H2,1H3,(H2,24,30).
What are the key properties of 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide?
1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 42776933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).