2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole

C23H23N5OS — CID 155548816

IUPAC2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole
SMILESC1=CC2NC(CN3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)=NC2N=C1
InChIInChI=1S/C23H23N5OS/c1-2-6-19-16(4-1)12-20(29-19)18-14-30-23(26-18)15-7-10-28(11-8-15)13-21-25-17-5-3-9-24-22(17)27-21/h1-6,9,12,14-15,17,22H,7-8,10-11,13H2,(H,25,27)
InChIKeyDYUTWRFEEOPXMN-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.07
Rot. Bonds4

About 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole

2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole (PubChem CID 155548816) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole
PubChem CID155548816
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole
SMILESC1=CC2NC(CN3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)=NC2N=C1
InChIInChI=1S/C23H23N5OS/c1-2-6-19-16(4-1)12-20(29-19)18-14-30-23(26-18)15-7-10-28(11-8-15)13-21-25-17-5-3-9-24-22(17)27-21/h1-6,9,12,14-15,17,22H,7-8,10-11,13H2,(H,25,27)
InChIKeyDYUTWRFEEOPXMN-UHFFFAOYSA-N
XLogP4.07
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole?
The IUPAC name of 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole (CID 155548816) is 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole?
The canonical SMILES for 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole is C1=CC2NC(CN3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)=NC2N=C1.
What is the InChIKey of 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole?
The InChIKey is DYUTWRFEEOPXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-6-19-16(4-1)12-20(29-19)18-14-30-23(26-18)15-7-10-28(11-8-15)13-21-25-17-5-3-9-24-22(17)27-21/h1-6,9,12,14-15,17,22H,7-8,10-11,13H2,(H,25,27).
What are the key properties of 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole?
2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole has a molecular weight of 417.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole is sourced from PubChem (CID 155548816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).