N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine

C19H18N4O2S — CID 59088612

IUPACN-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(-c3ccc(N4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C19H18N4O2S/c24-23(25)17-9-5-15(6-10-17)20-19-21-18(13-26-19)14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13H,1-2,11-12H2,(H,20,21)
InChIKeyKCGXJNHAQJIHEX-UHFFFAOYSA-N
MW366.45 g/mol
LogP5.06
Rot. Bonds5

About N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine

N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine (PubChem CID 59088612) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
PubChem CID59088612
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(-c3ccc(N4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C19H18N4O2S/c24-23(25)17-9-5-15(6-10-17)20-19-21-18(13-26-19)14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13H,1-2,11-12H2,(H,20,21)
InChIKeyKCGXJNHAQJIHEX-UHFFFAOYSA-N
XLogP5.06
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 134126795
4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 10150294
4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 90730964
N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 158527700
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 58910528
N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
CID 8591008
N-methyl-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088623
4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58910672
4-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
CID 118708824
N-(4-iodophenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910824
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine (CID 59088612) is N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(Nc2nc(-c3ccc(N4CCCC4)cc3)cs2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine?
The InChIKey is KCGXJNHAQJIHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-23(25)17-9-5-15(6-10-17)20-19-21-18(13-26-19)14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13H,1-2,11-12H2,(H,20,21).
What are the key properties of N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine?
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine has a molecular weight of 366.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 59088612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).