2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

C19H26N6O3 — CID 56902419

IUPAC2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26N6O3/c26-18(21-11-17-23-22-16-4-2-1-3-7-25(16)17)10-15-19(27)20-6-8-24(15)12-14-5-9-28-13-14/h5,9,13,15H,1-4,6-8,10-12H2,(H,20,27)(H,21,26)
InChIKeyIZHVTCRMOZUIDE-UHFFFAOYSA-N
MW386.46 g/mol
LogP0.60
Rot. Bonds6

About 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (PubChem CID 56902419) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
PubChem CID56902419
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26N6O3/c26-18(21-11-17-23-22-16-4-2-1-3-7-25(16)17)10-15-19(27)20-6-8-24(15)12-14-5-9-28-13-14/h5,9,13,15H,1-4,6-8,10-12H2,(H,20,27)(H,21,26)
InChIKeyIZHVTCRMOZUIDE-UHFFFAOYSA-N
XLogP0.60
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The IUPAC name of 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (CID 56902419) is 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is O=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The InChIKey is IZHVTCRMOZUIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c26-18(21-11-17-23-22-16-4-2-1-3-7-25(16)17)10-15-19(27)20-6-8-24(15)12-14-5-9-28-13-14/h5,9,13,15H,1-4,6-8,10-12H2,(H,20,27)(H,21,26).
What are the key properties of 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide has a molecular weight of 386.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is sourced from PubChem (CID 56902419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).