4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

C15H16ClF3N6OS — CID 89000100

IUPAC4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCON/C(=N\c1ccc(C(F)(F)F)cc1)N1CCN(c2nsnc2Cl)CC1
InChIInChI=1S/C15H16ClF3N6OS/c1-26-21-14(20-11-4-2-10(3-5-11)15(17,18)19)25-8-6-24(7-9-25)13-12(16)22-27-23-13/h2-5H,6-9H2,1H3,(H,20,21)
InChIKeyMMLLRVKENKJRRV-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.17
Rot. Bonds3

About 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (PubChem CID 89000100) has the molecular formula C15H16ClF3N6OS and a molecular weight of 420.85 g/mol. Its IUPAC name is 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
PubChem CID89000100
Molecular FormulaC15H16ClF3N6OS
Molecular Weight420.85 g/mol
Exact Mass420.07
IUPAC Name4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCON/C(=N\c1ccc(C(F)(F)F)cc1)N1CCN(c2nsnc2Cl)CC1
InChIInChI=1S/C15H16ClF3N6OS/c1-26-21-14(20-11-4-2-10(3-5-11)15(17,18)19)25-8-6-24(7-9-25)13-12(16)22-27-23-13/h2-5H,6-9H2,1H3,(H,20,21)
InChIKeyMMLLRVKENKJRRV-UHFFFAOYSA-N
XLogP3.17
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (CID 89000100) is 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is CON/C(=N\c1ccc(C(F)(F)F)cc1)N1CCN(c2nsnc2Cl)CC1.
What is the InChIKey of 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is MMLLRVKENKJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6OS/c1-26-21-14(20-11-4-2-10(3-5-11)15(17,18)19)25-8-6-24(7-9-25)13-12(16)22-27-23-13/h2-5H,6-9H2,1H3,(H,20,21).
What are the key properties of 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 420.85 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 89000100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).