2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H21N5O2S2 — CID 55456322

IUPAC2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1csc(SCc2c(C(=O)N3CCN(c4ncccc4C#N)CC3)oc3ccccc23)n1
InChIInChI=1S/C24H21N5O2S2/c1-16-14-32-24(27-16)33-15-19-18-6-2-3-7-20(18)31-21(19)23(30)29-11-9-28(10-12-29)22-17(13-25)5-4-8-26-22/h2-8,14H,9-12,15H2,1H3
InChIKeyYEZHAMGPTUGJMT-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55456322) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55456322
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC Name2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1csc(SCc2c(C(=O)N3CCN(c4ncccc4C#N)CC3)oc3ccccc23)n1
InChIInChI=1S/C24H21N5O2S2/c1-16-14-32-24(27-16)33-15-19-18-6-2-3-7-20(18)31-21(19)23(30)29-11-9-28(10-12-29)22-17(13-25)5-4-8-26-22/h2-8,14H,9-12,15H2,1H3
InChIKeyYEZHAMGPTUGJMT-UHFFFAOYSA-N
XLogP4.72
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55456322) is 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1csc(SCc2c(C(=O)N3CCN(c4ncccc4C#N)CC3)oc3ccccc23)n1.
What is the InChIKey of 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YEZHAMGPTUGJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-16-14-32-24(27-16)33-15-19-18-6-2-3-7-20(18)31-21(19)23(30)29-11-9-28(10-12-29)22-17(13-25)5-4-8-26-22/h2-8,14H,9-12,15H2,1H3.
What are the key properties of 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 475.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55456322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).