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

C21H22N4OS — CID 58935753

IUPAC6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1
InChIInChI=1S/C21H22N4OS/c1-14-13-22-21(27-14)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-20(17)26/h2-4,7-8,10-13,18H,5-6,9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyLJGNBYNZDLWDOY-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.80
Rot. Bonds7

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

6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one (PubChem CID 58935753) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one
PubChem CID58935753
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1
InChIInChI=1S/C21H22N4OS/c1-14-13-22-21(27-14)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-20(17)26/h2-4,7-8,10-13,18H,5-6,9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyLJGNBYNZDLWDOY-UHFFFAOYSA-N
XLogP4.80
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one (CID 58935753) is 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one is Cc1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1.
What is the InChIKey of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one?
The InChIKey is LJGNBYNZDLWDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-13-22-21(27-14)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-20(17)26/h2-4,7-8,10-13,18H,5-6,9H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one?
6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one has a molecular weight of 378.50 g/mol, XLogP of 4.80, 7 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]-4-phenylbutyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).