2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one

C13H20N2OS — CID 63837316

IUPAC2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one
SMILESCc1ncsc1CN(C)C1CCCCCC1=O
InChIInChI=1S/C13H20N2OS/c1-10-13(17-9-14-10)8-15(2)11-6-4-3-5-7-12(11)16/h9,11H,3-8H2,1-2H3
InChIKeyZGZMGMDRZBIKJO-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.79
Rot. Bonds3

About 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one

2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one (PubChem CID 63837316) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one.

Molecular Properties

Compound Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one
PubChem CID63837316
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one
SMILESCc1ncsc1CN(C)C1CCCCCC1=O
InChIInChI=1S/C13H20N2OS/c1-10-13(17-9-14-10)8-15(2)11-6-4-3-5-7-12(11)16/h9,11H,3-8H2,1-2H3
InChIKeyZGZMGMDRZBIKJO-UHFFFAOYSA-N
XLogP2.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one?
The IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one (CID 63837316) is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one.
What is the SMILES notation for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one?
The canonical SMILES for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one is Cc1ncsc1CN(C)C1CCCCCC1=O.
What is the InChIKey of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one?
The InChIKey is ZGZMGMDRZBIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-13(17-9-14-10)8-15(2)11-6-4-3-5-7-12(11)16/h9,11H,3-8H2,1-2H3.
What are the key properties of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one?
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one has a molecular weight of 252.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cycloheptan-1-one is sourced from PubChem (CID 63837316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).