4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole

C23H21N5OS — CID 166633163

IUPAC4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccncc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C23H21N5OS/c1-2-4-20-16(3-1)11-21(29-20)19-14-30-23(27-19)15-6-9-28(10-7-15)13-22-25-17-5-8-24-12-18(17)26-22/h1-5,8,11-12,14-15H,6-7,9-10,13H2,(H,25,26)
InChIKeyJSRSTHPRYBNVDX-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.21
Rot. Bonds4

About 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole

4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole (PubChem CID 166633163) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
PubChem CID166633163
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccncc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C23H21N5OS/c1-2-4-20-16(3-1)11-21(29-20)19-14-30-23(27-19)15-6-9-28(10-7-15)13-22-25-17-5-8-24-12-18(17)26-22/h1-5,8,11-12,14-15H,6-7,9-10,13H2,(H,25,26)
InChIKeyJSRSTHPRYBNVDX-UHFFFAOYSA-N
XLogP5.21
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole (CID 166633163) is 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole is c1ccc2oc(-c3csc(C4CCN(Cc5nc6ccncc6[nH]5)CC4)n3)cc2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The InChIKey is JSRSTHPRYBNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-2-4-20-16(3-1)11-21(29-20)19-14-30-23(27-19)15-6-9-28(10-7-15)13-22-25-17-5-8-24-12-18(17)26-22/h1-5,8,11-12,14-15H,6-7,9-10,13H2,(H,25,26).
What are the key properties of 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole has a molecular weight of 415.52 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 166633163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).