(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

C29H34N4O2S — CID 42780358

IUPAC(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N3CC(C)OC(C)C3)cs2)cc1
InChIInChI=1S/C29H34N4O2S/c1-20-8-10-23(11-9-20)17-32(13-12-24-14-30-26-7-5-4-6-25(24)26)18-28-31-27(19-36-28)29(34)33-15-21(2)35-22(3)16-33/h4-11,14,19,21-22,30H,12-13,15-18H2,1-3H3
InChIKeyOQBLRWDZLAJYSJ-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.43
Rot. Bonds8

About (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 42780358) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
PubChem CID42780358
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N3CC(C)OC(C)C3)cs2)cc1
InChIInChI=1S/C29H34N4O2S/c1-20-8-10-23(11-9-20)17-32(13-12-24-14-30-26-7-5-4-6-25(24)26)18-28-31-27(19-36-28)29(34)33-15-21(2)35-22(3)16-33/h4-11,14,19,21-22,30H,12-13,15-18H2,1-3H3
InChIKeyOQBLRWDZLAJYSJ-UHFFFAOYSA-N
XLogP5.43
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42780365
[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1030923
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 4057251
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 93114872
2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42780420
2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 59737412
1-[4-[2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46001214
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032422
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1030933
N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]naphthalene-1-carboxamide
CID 1057302
N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 42772544
N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42772542

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (CID 42780358) is (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is Cc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N3CC(C)OC(C)C3)cs2)cc1.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is OQBLRWDZLAJYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-20-8-10-23(11-9-20)17-32(13-12-24-14-30-26-7-5-4-6-25(24)26)18-28-31-27(19-36-28)29(34)33-15-21(2)35-22(3)16-33/h4-11,14,19,21-22,30H,12-13,15-18H2,1-3H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
(2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 502.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 42780358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).