1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid

C15H16Cl2N4O2S — CID 170458661

IUPAC1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2nnc(Nc3ccc(Cl)cc3Cl)s2)C1
InChIInChI=1S/C15H16Cl2N4O2S/c16-10-3-4-12(11(17)6-10)18-15-20-19-13(24-15)8-21-5-1-2-9(7-21)14(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,18,20)(H,22,23)
InChIKeyQZWGWIXKXMDIMN-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.89
Rot. Bonds5

About 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid

1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 170458661) has the molecular formula C15H16Cl2N4O2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID170458661
Molecular FormulaC15H16Cl2N4O2S
Molecular Weight387.29 g/mol
Exact Mass386.04
IUPAC Name1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2nnc(Nc3ccc(Cl)cc3Cl)s2)C1
InChIInChI=1S/C15H16Cl2N4O2S/c16-10-3-4-12(11(17)6-10)18-15-20-19-13(24-15)8-21-5-1-2-9(7-21)14(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,18,20)(H,22,23)
InChIKeyQZWGWIXKXMDIMN-UHFFFAOYSA-N
XLogP3.89
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 170458655
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperidine-3-carboxamide
CID 80611271
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
N-(2,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43926086
(3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid
CID 68769938
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-[(2,4-dichlorophenyl)methyl]-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 43926100
N-(4-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921563
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
N-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921942
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid (CID 170458661) is 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2nnc(Nc3ccc(Cl)cc3Cl)s2)C1.
What is the InChIKey of 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is QZWGWIXKXMDIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2S/c16-10-3-4-12(11(17)6-10)18-15-20-19-13(24-15)8-21-5-1-2-9(7-21)14(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,18,20)(H,22,23).
What are the key properties of 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 387.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 170458661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).