5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole

C20H22N4O2S — CID 46907732

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole
SMILESc1c[nH]c(C2CCN(c3ncc(-c4ccc5c(c4)OCCCO5)s3)CC2)n1
InChIInChI=1S/C20H22N4O2S/c1-10-25-16-3-2-15(12-17(16)26-11-1)18-13-23-20(27-18)24-8-4-14(5-9-24)19-21-6-7-22-19/h2-3,6-7,12-14H,1,4-5,8-11H2,(H,21,22)
InChIKeyMIXAGCVUQSGXFZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.08
Rot. Bonds3

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole (PubChem CID 46907732) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole
PubChem CID46907732
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole
SMILESc1c[nH]c(C2CCN(c3ncc(-c4ccc5c(c4)OCCCO5)s3)CC2)n1
InChIInChI=1S/C20H22N4O2S/c1-10-25-16-3-2-15(12-17(16)26-11-1)18-13-23-20(27-18)24-8-4-14(5-9-24)19-21-6-7-22-19/h2-3,6-7,12-14H,1,4-5,8-11H2,(H,21,22)
InChIKeyMIXAGCVUQSGXFZ-UHFFFAOYSA-N
XLogP4.08
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole (CID 46907732) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole is c1c[nH]c(C2CCN(c3ncc(-c4ccc5c(c4)OCCCO5)s3)CC2)n1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole?
The InChIKey is MIXAGCVUQSGXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-10-25-16-3-2-15(12-17(16)26-11-1)18-13-23-20(27-18)24-8-4-14(5-9-24)19-21-6-7-22-19/h2-3,6-7,12-14H,1,4-5,8-11H2,(H,21,22).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole has a molecular weight of 382.49 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 46907732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).