N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine

C13H22N2S — CID 79017994

IUPACN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine
SMILESCc1nc(CNC2CCCCCC2)sc1C
InChIInChI=1S/C13H22N2S/c1-10-11(2)16-13(15-10)9-14-12-7-5-3-4-6-8-12/h12,14H,3-9H2,1-2H3
InChIKeyHXUMVNZRDQPZNC-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.57
Rot. Bonds3

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

N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine (PubChem CID 79017994) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine
PubChem CID79017994
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine
SMILESCc1nc(CNC2CCCCCC2)sc1C
InChIInChI=1S/C13H22N2S/c1-10-11(2)16-13(15-10)9-14-12-7-5-3-4-6-8-12/h12,14H,3-9H2,1-2H3
InChIKeyHXUMVNZRDQPZNC-UHFFFAOYSA-N
XLogP3.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine (CID 79017994) is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine is Cc1nc(CNC2CCCCCC2)sc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine?
The InChIKey is HXUMVNZRDQPZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-10-11(2)16-13(15-10)9-14-12-7-5-3-4-6-8-12/h12,14H,3-9H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine?
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine has a molecular weight of 238.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine is sourced from PubChem (CID 79017994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).