N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

C16H18N6O3S — CID 52911804

IUPACN,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(N(C)C)cc2)o1
InChIInChI=1S/C16H18N6O3S/c1-11-17-10-14(22(23)24)21(11)8-9-26-16-19-18-15(25-16)12-4-6-13(7-5-12)20(2)3/h4-7,10H,8-9H2,1-3H3
InChIKeySKTSQEUSYVNDLS-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.01
Rot. Bonds7

About N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 52911804) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID52911804
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC NameN,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(N(C)C)cc2)o1
InChIInChI=1S/C16H18N6O3S/c1-11-17-10-14(22(23)24)21(11)8-9-26-16-19-18-15(25-16)12-4-6-13(7-5-12)20(2)3/h4-7,10H,8-9H2,1-3H3
InChIKeySKTSQEUSYVNDLS-UHFFFAOYSA-N
XLogP3.01
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (CID 52911804) is N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(N(C)C)cc2)o1.
What is the InChIKey of N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is SKTSQEUSYVNDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-11-17-10-14(22(23)24)21(11)8-9-26-16-19-18-15(25-16)12-4-6-13(7-5-12)20(2)3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 374.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 52911804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).