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

C28H31FN4O2S — CID 42780376

IUPAC(2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCC1CN(C(=O)c2csc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)CC(C)O1
InChIInChI=1S/C28H31FN4O2S/c1-19-14-33(15-20(2)35-19)28(34)26-18-36-27(31-26)17-32(16-21-7-9-23(29)10-8-21)12-11-22-13-30-25-6-4-3-5-24(22)25/h3-10,13,18-20,30H,11-12,14-17H2,1-2H3
InChIKeyRNDXXWPPZDGTAP-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.26
Rot. Bonds8

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

(2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 42780376) has the molecular formula C28H31FN4O2S and a molecular weight of 506.65 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone
PubChem CID42780376
Molecular FormulaC28H31FN4O2S
Molecular Weight506.65 g/mol
Exact Mass506.22
IUPAC Name(2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCC1CN(C(=O)c2csc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)CC(C)O1
InChIInChI=1S/C28H31FN4O2S/c1-19-14-33(15-20(2)35-19)28(34)26-18-36-27(31-26)17-32(16-21-7-9-23(29)10-8-21)12-11-22-13-30-25-6-4-3-5-24(22)25/h3-10,13,18-20,30H,11-12,14-17H2,1-2H3
InChIKeyRNDXXWPPZDGTAP-UHFFFAOYSA-N
XLogP5.26
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 168268899
2-(1H-indol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095485
Bacillamide B
CID 24178902
Bacillamide C
CID 24178996
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
piperazine, 1-[2-(4-fluoro-1H-indol-3-yl)-1,2-dioxoethyl]-4-(4-thiazolylcarbonyl)-
CID 506354
N-(2-(1H-indol-3-yl)ethyl)-2-(phenylamino)thiazole-4-carboxamide
CID 44069541
3-(diaminomethylideneamino)propyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324928
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(2-(2-fluorophenyl)thiazol-4-yl)methanone
CID 46880771
2-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71602948
1-[1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 162664883

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone (CID 42780376) is (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone is CC1CN(C(=O)c2csc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)CC(C)O1.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is RNDXXWPPZDGTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2S/c1-19-14-33(15-20(2)35-19)28(34)26-18-36-27(31-26)17-32(16-21-7-9-23(29)10-8-21)12-11-22-13-30-25-6-4-3-5-24(22)25/h3-10,13,18-20,30H,11-12,14-17H2,1-2H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
(2,6-dimethylmorpholin-4-yl)-[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 506.65 g/mol, XLogP of 5.26, 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-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 42780376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).