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

C21H22N4O2S — CID 58936263

IUPAC6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCC(Cc2ccccc2)Oc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C21H22N4O2S/c1-14-13-23-21(28-14)22-10-9-17(11-15-5-3-2-4-6-15)27-16-7-8-18-19(12-16)24-25-20(18)26/h2-8,12-13,17H,9-11H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyKTYMCKGKTHOVFA-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.11
Rot. Bonds8

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

6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one (PubChem CID 58936263) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one
PubChem CID58936263
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCC(Cc2ccccc2)Oc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C21H22N4O2S/c1-14-13-23-21(28-14)22-10-9-17(11-15-5-3-2-4-6-15)27-16-7-8-18-19(12-16)24-25-20(18)26/h2-8,12-13,17H,9-11H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyKTYMCKGKTHOVFA-UHFFFAOYSA-N
XLogP4.11
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one (CID 58936263) is 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one is Cc1cnc(NCCC(Cc2ccccc2)Oc2ccc3c(=O)[nH][nH]c3c2)s1.
What is the InChIKey of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one?
The InChIKey is KTYMCKGKTHOVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-13-23-21(28-14)22-10-9-17(11-15-5-3-2-4-6-15)27-16-7-8-18-19(12-16)24-25-20(18)26/h2-8,12-13,17H,9-11H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one?
6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one has a molecular weight of 394.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).