2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide

C22H21ClN4O2S2 — CID 166632805

IUPAC2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide
SMILESCc1nsc(NC(=O)CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl
InChIInChI=1S/C22H21ClN4O2S2/c1-13-20(23)22(31-26-13)25-19(28)11-27-8-6-14(7-9-27)21-24-16(12-30-21)18-10-15-4-2-3-5-17(15)29-18/h2-5,10,12,14H,6-9,11H2,1H3,(H,25,28)
InChIKeyWZJKIZXOMWCQJO-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.79
Rot. Bonds5

About 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide

2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide (PubChem CID 166632805) has the molecular formula C22H21ClN4O2S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide
PubChem CID166632805
Molecular FormulaC22H21ClN4O2S2
Molecular Weight473.02 g/mol
Exact Mass472.08
IUPAC Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide
SMILESCc1nsc(NC(=O)CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl
InChIInChI=1S/C22H21ClN4O2S2/c1-13-20(23)22(31-26-13)25-19(28)11-27-8-6-14(7-9-27)21-24-16(12-30-21)18-10-15-4-2-3-5-17(15)29-18/h2-5,10,12,14H,6-9,11H2,1H3,(H,25,28)
InChIKeyWZJKIZXOMWCQJO-UHFFFAOYSA-N
XLogP5.79
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide?
The IUPAC name of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide (CID 166632805) is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide?
The canonical SMILES for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide is Cc1nsc(NC(=O)CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl.
What is the InChIKey of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide?
The InChIKey is WZJKIZXOMWCQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2/c1-13-20(23)22(31-26-13)25-19(28)11-27-8-6-14(7-9-27)21-24-16(12-30-21)18-10-15-4-2-3-5-17(15)29-18/h2-5,10,12,14H,6-9,11H2,1H3,(H,25,28).
What are the key properties of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide?
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide has a molecular weight of 473.02 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetamide is sourced from PubChem (CID 166632805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).