(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

C17H24N6OS — CID 128555097

IUPAC(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nsc(N2CCCN(C(=O)c3nn(C)c4c3CCCC4)CC2)n1
InChIInChI=1S/C17H24N6OS/c1-12-18-17(25-20-12)23-9-5-8-22(10-11-23)16(24)15-13-6-3-4-7-14(13)21(2)19-15/h3-11H2,1-2H3
InChIKeyHHPORPHLOHQCPT-UHFFFAOYSA-N
MW360.49 g/mol
LogP1.81
Rot. Bonds2

About (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 128555097) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID128555097
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nsc(N2CCCN(C(=O)c3nn(C)c4c3CCCC4)CC2)n1
InChIInChI=1S/C17H24N6OS/c1-12-18-17(25-20-12)23-9-5-8-22(10-11-23)16(24)15-13-6-3-4-7-14(13)21(2)19-15/h3-11H2,1-2H3
InChIKeyHHPORPHLOHQCPT-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 128555097) is (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is Cc1nsc(N2CCCN(C(=O)c3nn(C)c4c3CCCC4)CC2)n1.
What is the InChIKey of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HHPORPHLOHQCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-12-18-17(25-20-12)23-9-5-8-22(10-11-23)16(24)15-13-6-3-4-7-14(13)21(2)19-15/h3-11H2,1-2H3.
What are the key properties of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 360.49 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 128555097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).