2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

C20H28N6O3 — CID 146048470

IUPAC2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCc1ncoc1C(=O)N1CCC(c2nnc3n2CCN(C(=O)C(C)C)CC3)CC1
InChIInChI=1S/C20H28N6O3/c1-13(2)19(27)25-9-6-16-22-23-18(26(16)11-10-25)15-4-7-24(8-5-15)20(28)17-14(3)21-12-29-17/h12-13,15H,4-11H2,1-3H3
InChIKeyFGNDNIFRHNDRRT-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.64
Rot. Bonds3

About 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (PubChem CID 146048470) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
PubChem CID146048470
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCc1ncoc1C(=O)N1CCC(c2nnc3n2CCN(C(=O)C(C)C)CC3)CC1
InChIInChI=1S/C20H28N6O3/c1-13(2)19(27)25-9-6-16-22-23-18(26(16)11-10-25)15-4-7-24(8-5-15)20(28)17-14(3)21-12-29-17/h12-13,15H,4-11H2,1-3H3
InChIKeyFGNDNIFRHNDRRT-UHFFFAOYSA-N
XLogP1.64
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (CID 146048470) is 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is Cc1ncoc1C(=O)N1CCC(c2nnc3n2CCN(C(=O)C(C)C)CC3)CC1.
What is the InChIKey of 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The InChIKey is FGNDNIFRHNDRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13(2)19(27)25-9-6-16-22-23-18(26(16)11-10-25)15-4-7-24(8-5-15)20(28)17-14(3)21-12-29-17/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one has a molecular weight of 400.48 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is sourced from PubChem (CID 146048470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).