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

C21H23N5OS — CID 58935741

IUPAC6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCC(Cc2ccccc2)Nc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C21H23N5OS/c1-14-13-23-21(28-14)22-10-9-17(11-15-5-3-2-4-6-15)24-16-7-8-18-19(12-16)25-26-20(18)27/h2-8,12-13,17,24H,9-11H2,1H3,(H,22,23)(H2,25,26,27)
InChIKeyLZLYJUPRRJQDMR-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.15
Rot. Bonds8

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

6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 58935741) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one
PubChem CID58935741
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCC(Cc2ccccc2)Nc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C21H23N5OS/c1-14-13-23-21(28-14)22-10-9-17(11-15-5-3-2-4-6-15)24-16-7-8-18-19(12-16)25-26-20(18)27/h2-8,12-13,17,24H,9-11H2,1H3,(H,22,23)(H2,25,26,27)
InChIKeyLZLYJUPRRJQDMR-UHFFFAOYSA-N
XLogP4.15
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.15
H-Bond Donors ≤ 54
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]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one (CID 58935741) is 6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-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]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one is Cc1cnc(NCCC(Cc2ccccc2)Nc2ccc3c(=O)[nH][nH]c3c2)s1.
What is the InChIKey of 6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is LZLYJUPRRJQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-13-23-21(28-14)22-10-9-17(11-15-5-3-2-4-6-15)24-16-7-8-18-19(12-16)25-26-20(18)27/h2-8,12-13,17,24H,9-11H2,1H3,(H,22,23)(H2,25,26,27).
What are the key properties of 6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one?
6-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-1-phenylbutan-2-yl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 393.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 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]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).