(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane

C17H25N3S — CID 92878035

IUPAC(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc([C@H]2CCCCCN2Cc2cn(C)nc2C)s1
InChIInChI=1S/C17H25N3S/c1-13-8-9-17(21-13)16-7-5-4-6-10-20(16)12-15-11-19(3)18-14(15)2/h8-9,11,16H,4-7,10,12H2,1-3H3/t16-/m1/s1
InChIKeyJNIIEZDQAFYMEV-MRXNPFEDSA-N
MW303.48 g/mol
LogP4.22
Rot. Bonds3

About (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane

(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane (PubChem CID 92878035) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane
PubChem CID92878035
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc([C@H]2CCCCCN2Cc2cn(C)nc2C)s1
InChIInChI=1S/C17H25N3S/c1-13-8-9-17(21-13)16-7-5-4-6-10-20(16)12-15-11-19(3)18-14(15)2/h8-9,11,16H,4-7,10,12H2,1-3H3/t16-/m1/s1
InChIKeyJNIIEZDQAFYMEV-MRXNPFEDSA-N
XLogP4.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
CID 92878033
(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
CID 92878029
[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]methanamine
CID 83089134
1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 46366535
3-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732249
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[2-(dimethylsulfamoylamino)ethyl]piperidine
CID 92634324
1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[2-(dimethylsulfamoylamino)ethyl]piperidine
CID 110247050
[1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 83089793
1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110136828
1-[4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]phenyl]imidazole
CID 86953433
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane?
The IUPAC name of (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane (CID 92878035) is (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane.
What is the SMILES notation for (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane?
The canonical SMILES for (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane is Cc1ccc([C@H]2CCCCCN2Cc2cn(C)nc2C)s1.
What is the InChIKey of (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane?
The InChIKey is JNIIEZDQAFYMEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13-8-9-17(21-13)16-7-5-4-6-10-20(16)12-15-11-19(3)18-14(15)2/h8-9,11,16H,4-7,10,12H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane?
(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane has a molecular weight of 303.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane is sourced from PubChem (CID 92878035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).