N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine

C13H23N3S — CID 104979556

IUPACN-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine
SMILESCc1ncsc1CCN(C)C1CCCNCC1
InChIInChI=1S/C13H23N3S/c1-11-13(17-10-15-11)6-9-16(2)12-4-3-7-14-8-5-12/h10,12,14H,3-9H2,1-2H3
InChIKeyYQIMMLCKKWSHBH-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.07
Rot. Bonds4

About N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine

N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine (PubChem CID 104979556) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine
PubChem CID104979556
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine
SMILESCc1ncsc1CCN(C)C1CCCNCC1
InChIInChI=1S/C13H23N3S/c1-11-13(17-10-15-11)6-9-16(2)12-4-3-7-14-8-5-12/h10,12,14H,3-9H2,1-2H3
InChIKeyYQIMMLCKKWSHBH-UHFFFAOYSA-N
XLogP2.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine?
The IUPAC name of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine (CID 104979556) is N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine.
What is the SMILES notation for N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine?
The canonical SMILES for N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine is Cc1ncsc1CCN(C)C1CCCNCC1.
What is the InChIKey of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine?
The InChIKey is YQIMMLCKKWSHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11-13(17-10-15-11)6-9-16(2)12-4-3-7-14-8-5-12/h10,12,14H,3-9H2,1-2H3.
What are the key properties of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine?
N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine has a molecular weight of 253.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-4-amine is sourced from PubChem (CID 104979556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).