6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one

C15H18N4OS — CID 58935833

IUPAC6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCCCc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C15H18N4OS/c1-10-9-17-15(21-10)16-7-3-2-4-11-5-6-12-13(8-11)18-19-14(12)20/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyYTYBZBWFRNPROY-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.06
Rot. Bonds6

About 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one

6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one (PubChem CID 58935833) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one
PubChem CID58935833
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCCCc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C15H18N4OS/c1-10-9-17-15(21-10)16-7-3-2-4-11-5-6-12-13(8-11)18-19-14(12)20/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyYTYBZBWFRNPROY-UHFFFAOYSA-N
XLogP3.06
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one (CID 58935833) is 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one is Cc1cnc(NCCCCc2ccc3c(=O)[nH][nH]c3c2)s1.
What is the InChIKey of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one?
The InChIKey is YTYBZBWFRNPROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10-9-17-15(21-10)16-7-3-2-4-11-5-6-12-13(8-11)18-19-14(12)20/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H2,18,19,20).
What are the key properties of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one?
6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one has a molecular weight of 302.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).