(2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

C18H26N6O2 — CID 110263099

IUPAC(2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCc3nnc(C4CCCCN4C)n3CC2)o1
InChIInChI=1S/C18H26N6O2/c1-12-16(26-13(2)19-12)18(25)23-9-7-15-20-21-17(24(15)11-10-23)14-6-4-5-8-22(14)3/h14H,4-11H2,1-3H3
InChIKeyKVSGGCKFAIJLMT-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.74
Rot. Bonds2

About (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

(2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 110263099) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID110263099
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCc3nnc(C4CCCCN4C)n3CC2)o1
InChIInChI=1S/C18H26N6O2/c1-12-16(26-13(2)19-12)18(25)23-9-7-15-20-21-17(24(15)11-10-23)14-6-4-5-8-22(14)3/h14H,4-11H2,1-3H3
InChIKeyKVSGGCKFAIJLMT-UHFFFAOYSA-N
XLogP1.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 110263099) is (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is Cc1nc(C)c(C(=O)N2CCc3nnc(C4CCCCN4C)n3CC2)o1.
What is the InChIKey of (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is KVSGGCKFAIJLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12-16(26-13(2)19-12)18(25)23-9-7-15-20-21-17(24(15)11-10-23)14-6-4-5-8-22(14)3/h14H,4-11H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-oxazol-5-yl)-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 110263099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).