4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one

C27H31N5O2S — CID 154858783

IUPAC4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
SMILESCCc1cccc2c(C3CCN(C(=O)c4sc(-c5c(C)c(C)nn(C)c5=O)nc4C)CC3)c[nH]c12
InChIInChI=1S/C27H31N5O2S/c1-6-18-8-7-9-20-21(14-28-23(18)20)19-10-12-32(13-11-19)27(34)24-17(4)29-25(35-24)22-15(2)16(3)30-31(5)26(22)33/h7-9,14,19,28H,6,10-13H2,1-5H3
InChIKeyGANBWVPLZBOIMM-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.89
Rot. Bonds4

About 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one

4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one (PubChem CID 154858783) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one.

Molecular Properties

Compound Name4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
PubChem CID154858783
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
SMILESCCc1cccc2c(C3CCN(C(=O)c4sc(-c5c(C)c(C)nn(C)c5=O)nc4C)CC3)c[nH]c12
InChIInChI=1S/C27H31N5O2S/c1-6-18-8-7-9-20-21(14-28-23(18)20)19-10-12-32(13-11-19)27(34)24-17(4)29-25(35-24)22-15(2)16(3)30-31(5)26(22)33/h7-9,14,19,28H,6,10-13H2,1-5H3
InChIKeyGANBWVPLZBOIMM-UHFFFAOYSA-N
XLogP4.89
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-phenylpropanamide
CID 55965592
2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 47029944
4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 119379156
4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 120808919
4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 55573422
[(2R)-1,4-dioxan-2-yl]-[4-(7-ethyl-1H-indol-3-yl)piperidin-1-yl]methanone
CID 95136848
2,5,6-trimethyl-4-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 119650128
4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 120808918
(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370522
4-methyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 55967107
4-[5-[2-(aminomethyl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 119467700
[4-(diethylamino)piperidin-1-yl]-[2-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59337801

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The IUPAC name of 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one (CID 154858783) is 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one.
What is the SMILES notation for 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The canonical SMILES for 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one is CCc1cccc2c(C3CCN(C(=O)c4sc(-c5c(C)c(C)nn(C)c5=O)nc4C)CC3)c[nH]c12.
What is the InChIKey of 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The InChIKey is GANBWVPLZBOIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-6-18-8-7-9-20-21(14-28-23(18)20)19-10-12-32(13-11-19)27(34)24-17(4)29-25(35-24)22-15(2)16(3)30-31(5)26(22)33/h7-9,14,19,28H,6,10-13H2,1-5H3.
What are the key properties of 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one has a molecular weight of 489.65 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(7-ethyl-1H-indol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one is sourced from PubChem (CID 154858783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).