4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide

C16H19ClFN5OS — CID 138608834

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
SMILESCNc1nsc(NC(=O)N2CCC(Cc3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C16H19ClFN5OS/c1-19-14-20-15(25-22-14)21-16(24)23-6-4-10(5-7-23)8-11-2-3-12(17)9-13(11)18/h2-3,9-10H,4-8H2,1H3,(H2,19,20,21,22,24)
InChIKeyCSSPTWQYQMWUHD-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.86
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide

4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 138608834) has the molecular formula C16H19ClFN5OS and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
PubChem CID138608834
Molecular FormulaC16H19ClFN5OS
Molecular Weight383.88 g/mol
Exact Mass383.10
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
SMILESCNc1nsc(NC(=O)N2CCC(Cc3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C16H19ClFN5OS/c1-19-14-20-15(25-22-14)21-16(24)23-6-4-10(5-7-23)8-11-2-3-12(17)9-13(11)18/h2-3,9-10H,4-8H2,1H3,(H2,19,20,21,22,24)
InChIKeyCSSPTWQYQMWUHD-UHFFFAOYSA-N
XLogP3.86
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide (CID 138608834) is 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide is CNc1nsc(NC(=O)N2CCC(Cc3ccc(Cl)cc3F)CC2)n1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is CSSPTWQYQMWUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5OS/c1-19-14-20-15(25-22-14)21-16(24)23-6-4-10(5-7-23)8-11-2-3-12(17)9-13(11)18/h2-3,9-10H,4-8H2,1H3,(H2,19,20,21,22,24).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138608834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).