N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

C16H25N5O3S — CID 50949176

IUPACN-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCc1ccc(-c2nnc(CNCC3CCCN(S(C)(=O)=O)C3)o2)n1C
InChIInChI=1S/C16H25N5O3S/c1-12-6-7-14(20(12)2)16-19-18-15(24-16)10-17-9-13-5-4-8-21(11-13)25(3,22)23/h6-7,13,17H,4-5,8-11H2,1-3H3
InChIKeyHMFDOBOHOHHWLK-UHFFFAOYSA-N
MW367.48 g/mol
LogP1.14
Rot. Bonds6

About N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (PubChem CID 50949176) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
PubChem CID50949176
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC NameN-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCc1ccc(-c2nnc(CNCC3CCCN(S(C)(=O)=O)C3)o2)n1C
InChIInChI=1S/C16H25N5O3S/c1-12-6-7-14(20(12)2)16-19-18-15(24-16)10-17-9-13-5-4-8-21(11-13)25(3,22)23/h6-7,13,17H,4-5,8-11H2,1-3H3
InChIKeyHMFDOBOHOHHWLK-UHFFFAOYSA-N
XLogP1.14
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79609475
N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79610199
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623
1-(1-methylsulfonylpiperidin-3-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398693
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79604712
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 103746439
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 79612857
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399661
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The IUPAC name of N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (CID 50949176) is N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.
What is the SMILES notation for N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The canonical SMILES for N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is Cc1ccc(-c2nnc(CNCC3CCCN(S(C)(=O)=O)C3)o2)n1C.
What is the InChIKey of N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The InChIKey is HMFDOBOHOHHWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-12-6-7-14(20(12)2)16-19-18-15(24-16)10-17-9-13-5-4-8-21(11-13)25(3,22)23/h6-7,13,17H,4-5,8-11H2,1-3H3.
What are the key properties of N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine has a molecular weight of 367.48 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is sourced from PubChem (CID 50949176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).