N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine

C11H18ClN3S — CID 43409288

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine
SMILESCN(Cc1nnsc1Cl)C1CCCCCC1
InChIInChI=1S/C11H18ClN3S/c1-15(8-10-11(12)16-14-13-10)9-6-4-2-3-5-7-9/h9H,2-8H2,1H3
InChIKeyPGAUYKBJCZSDHJ-UHFFFAOYSA-N
MW259.81 g/mol
LogP3.35
Rot. Bonds3

About N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine

N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine (PubChem CID 43409288) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine
PubChem CID43409288
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine
SMILESCN(Cc1nnsc1Cl)C1CCCCCC1
InChIInChI=1S/C11H18ClN3S/c1-15(8-10-11(12)16-14-13-10)9-6-4-2-3-5-7-9/h9H,2-8H2,1H3
InChIKeyPGAUYKBJCZSDHJ-UHFFFAOYSA-N
XLogP3.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine (CID 43409288) is N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine is CN(Cc1nnsc1Cl)C1CCCCCC1.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine?
The InChIKey is PGAUYKBJCZSDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-15(8-10-11(12)16-14-13-10)9-6-4-2-3-5-7-9/h9H,2-8H2,1H3.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine?
N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine has a molecular weight of 259.81 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine is sourced from PubChem (CID 43409288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).