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

C20H20N4O2S — CID 58936089

IUPAC6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC(CCOc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1
InChIInChI=1S/C20H20N4O2S/c1-13-12-21-20(27-13)22-17(14-5-3-2-4-6-14)9-10-26-15-7-8-16-18(11-15)23-24-19(16)25/h2-8,11-12,17H,9-10H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyLZOBMZQQSTZSRW-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.24
Rot. Bonds7

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

6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one (PubChem CID 58936089) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one
PubChem CID58936089
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC(CCOc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1
InChIInChI=1S/C20H20N4O2S/c1-13-12-21-20(27-13)22-17(14-5-3-2-4-6-14)9-10-26-15-7-8-16-18(11-15)23-24-19(16)25/h2-8,11-12,17H,9-10H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyLZOBMZQQSTZSRW-UHFFFAOYSA-N
XLogP4.24
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one (CID 58936089) is 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one is Cc1cnc(NC(CCOc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1.
What is the InChIKey of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one?
The InChIKey is LZOBMZQQSTZSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-12-21-20(27-13)22-17(14-5-3-2-4-6-14)9-10-26-15-7-8-16-18(11-15)23-24-19(16)25/h2-8,11-12,17H,9-10H2,1H3,(H,21,22)(H2,23,24,25).
What are the key properties of 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one?
6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one has a molecular weight of 380.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenylpropoxy]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).