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

C16H19ClFN5OS — CID 6468169

IUPAC2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1
InChIInChI=1S/C16H19ClFN5OS/c1-11-20-21-16(25-11)19-15(24)10-23-6-4-22(5-7-23)9-12-2-3-13(18)8-14(12)17/h2-3,8H,4-7,9-10H2,1H3,(H,19,21,24)
InChIKeyJKNBIUIRXYGCIG-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.40
Rot. Bonds5

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

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 6468169) has the molecular formula C16H19ClFN5OS and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID6468169
Molecular FormulaC16H19ClFN5OS
Molecular Weight383.88 g/mol
Exact Mass383.10
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1
InChIInChI=1S/C16H19ClFN5OS/c1-11-20-21-16(25-11)19-15(24)10-23-6-4-22(5-7-23)9-12-2-3-13(18)8-14(12)17/h2-3,8H,4-7,9-10H2,1H3,(H,19,21,24)
InChIKeyJKNBIUIRXYGCIG-UHFFFAOYSA-N
XLogP2.40
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 6468169) is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is JKNBIUIRXYGCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5OS/c1-11-20-21-16(25-11)19-15(24)10-23-6-4-22(5-7-23)9-12-2-3-13(18)8-14(12)17/h2-3,8H,4-7,9-10H2,1H3,(H,19,21,24).
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 383.88 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 6468169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).