1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid

C16H17FN4O4S — CID 122090838

IUPAC1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2nsc(NC(=O)N3CCCC(C(=O)O)C3)n2)cc1F
InChIInChI=1S/C16H17FN4O4S/c1-25-12-5-4-9(7-11(12)17)13-18-15(26-20-13)19-16(24)21-6-2-3-10(8-21)14(22)23/h4-5,7,10H,2-3,6,8H2,1H3,(H,22,23)(H,18,19,20,24)
InChIKeyHTJBODFTSYEFDB-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.68
Rot. Bonds4

About 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid

1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122090838) has the molecular formula C16H17FN4O4S and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122090838
Molecular FormulaC16H17FN4O4S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2nsc(NC(=O)N3CCCC(C(=O)O)C3)n2)cc1F
InChIInChI=1S/C16H17FN4O4S/c1-25-12-5-4-9(7-11(12)17)13-18-15(26-20-13)19-16(24)21-6-2-3-10(8-21)14(22)23/h4-5,7,10H,2-3,6,8H2,1H3,(H,22,23)(H,18,19,20,24)
InChIKeyHTJBODFTSYEFDB-UHFFFAOYSA-N
XLogP2.68
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122090841
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079292
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
N-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 122150828
1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086649
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide
CID 17013841

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122090838) is 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid is COc1ccc(-c2nsc(NC(=O)N3CCCC(C(=O)O)C3)n2)cc1F.
What is the InChIKey of 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is HTJBODFTSYEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4S/c1-25-12-5-4-9(7-11(12)17)13-18-15(26-20-13)19-16(24)21-6-2-3-10(8-21)14(22)23/h4-5,7,10H,2-3,6,8H2,1H3,(H,22,23)(H,18,19,20,24).
What are the key properties of 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).