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

C16H18N4O2S2 — CID 58935835

IUPAC6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC2COCC(Sc3ccc4c(=O)[nH][nH]c4c3)C2)s1
InChIInChI=1S/C16H18N4O2S2/c1-9-6-17-16(23-9)18-10-4-12(8-22-7-10)24-11-2-3-13-14(5-11)19-20-15(13)21/h2-3,5-6,10,12H,4,7-8H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyGJGCNDUNDWXSLF-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.98
Rot. Bonds4

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

6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58935835) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58935835
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC2COCC(Sc3ccc4c(=O)[nH][nH]c4c3)C2)s1
InChIInChI=1S/C16H18N4O2S2/c1-9-6-17-16(23-9)18-10-4-12(8-22-7-10)24-11-2-3-13-14(5-11)19-20-15(13)21/h2-3,5-6,10,12H,4,7-8H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyGJGCNDUNDWXSLF-UHFFFAOYSA-N
XLogP2.98
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58935835) is 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one is Cc1cnc(NC2COCC(Sc3ccc4c(=O)[nH][nH]c4c3)C2)s1.
What is the InChIKey of 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is GJGCNDUNDWXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-9-6-17-16(23-9)18-10-4-12(8-22-7-10)24-11-2-3-13-14(5-11)19-20-15(13)21/h2-3,5-6,10,12H,4,7-8H2,1H3,(H,17,18)(H2,19,20,21).
What are the key properties of 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 362.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).