(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone

C15H16N4O3S — CID 119579002

IUPAC(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC1CN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)CCN1
InChIInChI=1S/C15H16N4O3S/c1-10-8-18(7-6-16-10)15(20)13-9-23-14(17-13)11-2-4-12(5-3-11)19(21)22/h2-5,9-10,16H,6-8H2,1H3
InChIKeyDNSZOXSFYWEJKR-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.15
Rot. Bonds3

About (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone

(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 119579002) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID119579002
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC1CN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)CCN1
InChIInChI=1S/C15H16N4O3S/c1-10-8-18(7-6-16-10)15(20)13-9-23-14(17-13)11-2-4-12(5-3-11)19(21)22/h2-5,9-10,16H,6-8H2,1H3
InChIKeyDNSZOXSFYWEJKR-UHFFFAOYSA-N
XLogP2.15
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone (CID 119579002) is (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone is CC1CN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)CCN1.
What is the InChIKey of (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is DNSZOXSFYWEJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-10-8-18(7-6-16-10)15(20)13-9-23-14(17-13)11-2-4-12(5-3-11)19(21)22/h2-5,9-10,16H,6-8H2,1H3.
What are the key properties of (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 332.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 119579002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).