6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one

C14H17N5OS — CID 58935770

IUPAC6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCCNc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C14H17N5OS/c1-9-8-17-14(21-9)16-6-2-5-15-10-3-4-11-12(7-10)18-19-13(11)20/h3-4,7-8,15H,2,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyXJKUSSHRWDTFNZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.54
Rot. Bonds6

About 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one

6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one (PubChem CID 58935770) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one
PubChem CID58935770
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCCNc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C14H17N5OS/c1-9-8-17-14(21-9)16-6-2-5-15-10-3-4-11-12(7-10)18-19-13(11)20/h3-4,7-8,15H,2,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyXJKUSSHRWDTFNZ-UHFFFAOYSA-N
XLogP2.54
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one (CID 58935770) is 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one is Cc1cnc(NCCCNc2ccc3c(=O)[nH][nH]c3c2)s1.
What is the InChIKey of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one?
The InChIKey is XJKUSSHRWDTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9-8-17-14(21-9)16-6-2-5-15-10-3-4-11-12(7-10)18-19-13(11)20/h3-4,7-8,15H,2,5-6H2,1H3,(H,16,17)(H2,18,19,20).
What are the key properties of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one?
6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one has a molecular weight of 303.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]propylamino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).