N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine

C21H24N5O2S+ — CID 8591008

IUPACN-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1
InChIInChI=1S/C21H23N5O2S/c1-16-2-4-17(5-3-16)22-21-23-18(15-29-21)14-24-10-12-25(13-11-24)19-6-8-20(9-7-19)26(27)28/h2-9,15H,10-14H2,1H3,(H,22,23)/p+1
InChIKeyYHZRPSFRHUDPSH-UHFFFAOYSA-O
MW410.52 g/mol
LogP3.01
Rot. Bonds6

About N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine

N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 8591008) has the molecular formula C21H24N5O2S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID8591008
Molecular FormulaC21H24N5O2S+
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC NameN-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1
InChIInChI=1S/C21H23N5O2S/c1-16-2-4-17(5-3-16)22-21-23-18(15-29-21)14-24-10-12-25(13-11-24)19-6-8-20(9-7-19)26(27)28/h2-9,15H,10-14H2,1H3,(H,22,23)/p+1
InChIKeyYHZRPSFRHUDPSH-UHFFFAOYSA-O
XLogP3.01
TPSA75.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088612
N-(4-methoxyphenyl)-4-[[4-(2-methylphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
CID 8725773
4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one
CID 8592081
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
N-(4-methoxyphenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
CID 8687300
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine (CID 8591008) is N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is YHZRPSFRHUDPSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O2S/c1-16-2-4-17(5-3-16)22-21-23-18(15-29-21)14-24-10-12-25(13-11-24)19-6-8-20(9-7-19)26(27)28/h2-9,15H,10-14H2,1H3,(H,22,23)/p+1.
What are the key properties of N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine?
N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 410.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 8591008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).