[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C23H22N4O2S2 — CID 31566183

IUPAC[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1csc(SCc2c(C(=O)N3CCN(c4ccncc4)CC3)oc3ccccc23)n1
InChIInChI=1S/C23H22N4O2S2/c1-16-14-30-23(25-16)31-15-19-18-4-2-3-5-20(18)29-21(19)22(28)27-12-10-26(11-13-27)17-6-8-24-9-7-17/h2-9,14H,10-13,15H2,1H3
InChIKeyKMZGMNCLGNAIOU-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.85
Rot. Bonds5

About [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 31566183) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID31566183
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1csc(SCc2c(C(=O)N3CCN(c4ccncc4)CC3)oc3ccccc23)n1
InChIInChI=1S/C23H22N4O2S2/c1-16-14-30-23(25-16)31-15-19-18-4-2-3-5-20(18)29-21(19)22(28)27-12-10-26(11-13-27)17-6-8-24-9-7-17/h2-9,14H,10-13,15H2,1H3
InChIKeyKMZGMNCLGNAIOU-UHFFFAOYSA-N
XLogP4.85
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 31566183) is [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1csc(SCc2c(C(=O)N3CCN(c4ccncc4)CC3)oc3ccccc23)n1.
What is the InChIKey of [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is KMZGMNCLGNAIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-16-14-30-23(25-16)31-15-19-18-4-2-3-5-20(18)29-21(19)22(28)27-12-10-26(11-13-27)17-6-8-24-9-7-17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 450.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 31566183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).