3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one

C20H21N3O4S — CID 174955050

IUPAC3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
SMILESCCN1CCN(C(=O)c2sc(-c3cc4ccc(O)cc4oc3=O)nc2C)CC1
InChIInChI=1S/C20H21N3O4S/c1-3-22-6-8-23(9-7-22)19(25)17-12(2)21-18(28-17)15-10-13-4-5-14(24)11-16(13)27-20(15)26/h4-5,10-11,24H,3,6-9H2,1-2H3
InChIKeyHUVZLVHSIDPOLA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.71
Rot. Bonds3

About 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one

3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one (PubChem CID 174955050) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
PubChem CID174955050
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
SMILESCCN1CCN(C(=O)c2sc(-c3cc4ccc(O)cc4oc3=O)nc2C)CC1
InChIInChI=1S/C20H21N3O4S/c1-3-22-6-8-23(9-7-22)19(25)17-12(2)21-18(28-17)15-10-13-4-5-14(24)11-16(13)27-20(15)26/h4-5,10-11,24H,3,6-9H2,1-2H3
InChIKeyHUVZLVHSIDPOLA-UHFFFAOYSA-N
XLogP2.71
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 59337873
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 39979423
4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
CID 162712739
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9092541
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 134063621
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
N,N-diethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 46547101
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050
7-hydroxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 122206892
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 39080556
(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51237618

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one (CID 174955050) is 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one is CCN1CCN(C(=O)c2sc(-c3cc4ccc(O)cc4oc3=O)nc2C)CC1.
What is the InChIKey of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
The InChIKey is HUVZLVHSIDPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-22-6-8-23(9-7-22)19(25)17-12(2)21-18(28-17)15-10-13-4-5-14(24)11-16(13)27-20(15)26/h4-5,10-11,24H,3,6-9H2,1-2H3.
What are the key properties of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one has a molecular weight of 399.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one is sourced from PubChem (CID 174955050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).