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

C25H25ClN4O2S — CID 166628476

IUPAC2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide
SMILESCCc1nccc(NC(=O)CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl
InChIInChI=1S/C25H25ClN4O2S/c1-2-18-24(26)19(7-10-27-18)28-23(31)14-30-11-8-16(9-12-30)25-29-20(15-33-25)22-13-17-5-3-4-6-21(17)32-22/h3-7,10,13,15-16H,2,8-9,11-12,14H2,1H3,(H,27,28,31)
InChIKeyONMJJIOKEGRKQU-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.99
Rot. Bonds6

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

2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide (PubChem CID 166628476) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide
PubChem CID166628476
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide
SMILESCCc1nccc(NC(=O)CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl
InChIInChI=1S/C25H25ClN4O2S/c1-2-18-24(26)19(7-10-27-18)28-23(31)14-30-11-8-16(9-12-30)25-29-20(15-33-25)22-13-17-5-3-4-6-21(17)32-22/h3-7,10,13,15-16H,2,8-9,11-12,14H2,1H3,(H,27,28,31)
InChIKeyONMJJIOKEGRKQU-UHFFFAOYSA-N
XLogP5.99
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3-chloro-2-ethyl-4-pyridinyl)acetamide?
The IUPAC name of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide (CID 166628476) is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide?
The canonical SMILES for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide is CCc1nccc(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-(3-chloro-2-ethyl-4-pyridinyl)acetamide?
The InChIKey is ONMJJIOKEGRKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-2-18-24(26)19(7-10-27-18)28-23(31)14-30-11-8-16(9-12-30)25-29-20(15-33-25)22-13-17-5-3-4-6-21(17)32-22/h3-7,10,13,15-16H,2,8-9,11-12,14H2,1H3,(H,27,28,31).
What are the key properties of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide?
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-chloro-2-ethyl-4-pyridinyl)acetamide has a molecular weight of 481.02 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-chloro-2-ethyl-4-pyridinyl)acetamide is sourced from PubChem (CID 166628476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).