N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine

C12H21N3S — CID 104628538

IUPACN-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine
SMILESCc1nnc(C(C)NC2CCCCCC2)s1
InChIInChI=1S/C12H21N3S/c1-9(12-15-14-10(2)16-12)13-11-7-5-3-4-6-8-11/h9,11,13H,3-8H2,1-2H3
InChIKeySPGGICBRDQNTPR-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.22
Rot. Bonds3

About N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine

N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine (PubChem CID 104628538) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine
PubChem CID104628538
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine
SMILESCc1nnc(C(C)NC2CCCCCC2)s1
InChIInChI=1S/C12H21N3S/c1-9(12-15-14-10(2)16-12)13-11-7-5-3-4-6-8-11/h9,11,13H,3-8H2,1-2H3
InChIKeySPGGICBRDQNTPR-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine?
The IUPAC name of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine (CID 104628538) is N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine.
What is the SMILES notation for N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine?
The canonical SMILES for N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine is Cc1nnc(C(C)NC2CCCCCC2)s1.
What is the InChIKey of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine?
The InChIKey is SPGGICBRDQNTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-9(12-15-14-10(2)16-12)13-11-7-5-3-4-6-8-11/h9,11,13H,3-8H2,1-2H3.
What are the key properties of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine?
N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine has a molecular weight of 239.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cycloheptanamine is sourced from PubChem (CID 104628538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).