5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine

C21H23N5O2S — CID 19982208

IUPAC5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccccc2)c(CCN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C21H23N5O2S/c22-21-23-20(16-6-2-1-3-7-16)19(29-21)10-11-24-12-14-25(15-13-24)17-8-4-5-9-18(17)26(27)28/h1-9H,10-15H2,(H2,22,23)
InChIKeySHNFBPJYGLIGQV-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.67
Rot. Bonds6

About 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine

5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 19982208) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine
PubChem CID19982208
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccccc2)c(CCN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C21H23N5O2S/c22-21-23-20(16-6-2-1-3-7-16)19(29-21)10-11-24-12-14-25(15-13-24)17-8-4-5-9-18(17)26(27)28/h1-9H,10-15H2,(H2,22,23)
InChIKeySHNFBPJYGLIGQV-UHFFFAOYSA-N
XLogP3.67
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine (CID 19982208) is 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine is Nc1nc(-c2ccccc2)c(CCN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is SHNFBPJYGLIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c22-21-23-20(16-6-2-1-3-7-16)19(29-21)10-11-24-12-14-25(15-13-24)17-8-4-5-9-18(17)26(27)28/h1-9H,10-15H2,(H2,22,23).
What are the key properties of 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine?
5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 409.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 19982208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).