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

C15H15N5O3S — CID 47049268

IUPACN-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1ncc(CN(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)s1
InChIInChI=1S/C15H15N5O3S/c1-10-16-7-13(24-10)8-19(2)9-14-17-15(18-23-14)11-4-3-5-12(6-11)20(21)22/h3-7H,8-9H2,1-2H3
InChIKeyRTLVPZRYKGUVPM-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.04
Rot. Bonds6

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

N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 47049268) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID47049268
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC NameN-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1ncc(CN(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)s1
InChIInChI=1S/C15H15N5O3S/c1-10-16-7-13(24-10)8-19(2)9-14-17-15(18-23-14)11-4-3-5-12(6-11)20(21)22/h3-7H,8-9H2,1-2H3
InChIKeyRTLVPZRYKGUVPM-UHFFFAOYSA-N
XLogP3.04
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 55816296
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
CID 97089173
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55828507
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874504
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 55828151
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 47049268) is N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is Cc1ncc(CN(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)s1.
What is the InChIKey of N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is RTLVPZRYKGUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-10-16-7-13(24-10)8-19(2)9-14-17-15(18-23-14)11-4-3-5-12(6-11)20(21)22/h3-7H,8-9H2,1-2H3.
What are the key properties of N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 345.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 47049268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).