[4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone

C20H18N4O3S — CID 3660386

IUPAC[4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIInChI=1S/C20H18N4O3S/c25-19(16-4-2-1-3-5-16)22-10-12-23(13-11-22)20-21-18(14-28-20)15-6-8-17(9-7-15)24(26)27/h1-9,14H,10-13H2
InChIKeyPOYBRXIEWRHAQS-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.68
Rot. Bonds4

About [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone

[4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 3660386) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone
PubChem CID3660386
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name[4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIInChI=1S/C20H18N4O3S/c25-19(16-4-2-1-3-5-16)22-10-12-23(13-11-22)20-21-18(14-28-20)15-6-8-17(9-7-15)24(26)27/h1-9,14H,10-13H2
InChIKeyPOYBRXIEWRHAQS-UHFFFAOYSA-N
XLogP3.68
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone (CID 3660386) is [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1.
What is the InChIKey of [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is POYBRXIEWRHAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-19(16-4-2-1-3-5-16)22-10-12-23(13-11-22)20-21-18(14-28-20)15-6-8-17(9-7-15)24(26)27/h1-9,14H,10-13H2.
What are the key properties of [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 394.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 3660386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).