N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine

C18H17N3O2S — CID 5270984

IUPACN,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
SMILESCN(C)Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-20(2)11-13-3-5-14(6-4-13)17-12-24-18(19-17)15-7-9-16(10-8-15)21(22)23/h3-10,12H,11H2,1-2H3
InChIKeyWKYWTHQISFDGBO-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.45
Rot. Bonds5

About N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine

N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine (PubChem CID 5270984) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
PubChem CID5270984
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
SMILESCN(C)Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-20(2)11-13-3-5-14(6-4-13)17-12-24-18(19-17)15-7-9-16(10-8-15)21(22)23/h3-10,12H,11H2,1-2H3
InChIKeyWKYWTHQISFDGBO-UHFFFAOYSA-N
XLogP4.45
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine
CID 54356857
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063
2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol
CID 5271000
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
CID 103597594
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 118986380
1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544117
2-(2-bromo-5-nitrophenyl)-4-phenyl-1,3-thiazole
CID 169336469
4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
CID 2801363
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine (CID 5270984) is N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine is CN(C)Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
The InChIKey is WKYWTHQISFDGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-20(2)11-13-3-5-14(6-4-13)17-12-24-18(19-17)15-7-9-16(10-8-15)21(22)23/h3-10,12H,11H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine has a molecular weight of 339.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine is sourced from PubChem (CID 5270984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).