3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one

C24H21N3O3S — CID 30463145

IUPAC3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H21N3O3S/c28-23(20-14-18-8-4-5-9-21(18)30-24(20)29)27-12-10-26(11-13-27)15-19-16-31-22(25-19)17-6-2-1-3-7-17/h1-9,14,16H,10-13,15H2
InChIKeyWKPQNUJNNBJKFM-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.87
Rot. Bonds4

About 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 30463145) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID30463145
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H21N3O3S/c28-23(20-14-18-8-4-5-9-21(18)30-24(20)29)27-12-10-26(11-13-27)15-19-16-31-22(25-19)17-6-2-1-3-7-17/h1-9,14,16H,10-13,15H2
InChIKeyWKPQNUJNNBJKFM-UHFFFAOYSA-N
XLogP3.87
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one (CID 30463145) is 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is WKPQNUJNNBJKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-23(20-14-18-8-4-5-9-21(18)30-24(20)29)27-12-10-26(11-13-27)15-19-16-31-22(25-19)17-6-2-1-3-7-17/h1-9,14,16H,10-13,15H2.
What are the key properties of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 431.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 30463145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).