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

C17H20ClFN4OS — CID 138608836

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCC(Cc3ccc(Cl)cc3F)C(C)C2)n1
InChIInChI=1S/C17H20ClFN4OS/c1-10-9-23(17(24)21-16-20-11(2)22-25-16)6-5-12(10)7-13-3-4-14(18)8-15(13)19/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,21,22,24)
InChIKeyDBIRRJOUVOXEBZ-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.37
Rot. Bonds3

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

4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 138608836) has the molecular formula C17H20ClFN4OS and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
PubChem CID138608836
Molecular FormulaC17H20ClFN4OS
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCC(Cc3ccc(Cl)cc3F)C(C)C2)n1
InChIInChI=1S/C17H20ClFN4OS/c1-10-9-23(17(24)21-16-20-11(2)22-25-16)6-5-12(10)7-13-3-4-14(18)8-15(13)19/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,21,22,24)
InChIKeyDBIRRJOUVOXEBZ-UHFFFAOYSA-N
XLogP4.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (CID 138608836) is 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is Cc1nsc(NC(=O)N2CCC(Cc3ccc(Cl)cc3F)C(C)C2)n1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is DBIRRJOUVOXEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4OS/c1-10-9-23(17(24)21-16-20-11(2)22-25-16)6-5-12(10)7-13-3-4-14(18)8-15(13)19/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,21,22,24).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 382.89 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 138608836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).