N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide

C18H18ClN3O3 — CID 58487076

IUPACN-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OCCO3)cn1)C1CCCC1
InChIInChI=1S/C18H18ClN3O3/c19-13-8-16-15(24-5-6-25-16)7-12(13)14-9-21-17(10-20-14)22-18(23)11-3-1-2-4-11/h7-11H,1-6H2,(H,21,22,23)
InChIKeyYBTHITYKKAEWPJ-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.70
Rot. Bonds3

About N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide

N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide (PubChem CID 58487076) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide
PubChem CID58487076
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OCCO3)cn1)C1CCCC1
InChIInChI=1S/C18H18ClN3O3/c19-13-8-16-15(24-5-6-25-16)7-12(13)14-9-21-17(10-20-14)22-18(23)11-3-1-2-4-11/h7-11H,1-6H2,(H,21,22,23)
InChIKeyYBTHITYKKAEWPJ-UHFFFAOYSA-N
XLogP3.70
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide (CID 58487076) is N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OCCO3)cn1)C1CCCC1.
What is the InChIKey of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide?
The InChIKey is YBTHITYKKAEWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-13-8-16-15(24-5-6-25-16)7-12(13)14-9-21-17(10-20-14)22-18(23)11-3-1-2-4-11/h7-11H,1-6H2,(H,21,22,23).
What are the key properties of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide?
N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide has a molecular weight of 359.81 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 58487076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).