tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol

C31H49N3O5S — CID 156733657

IUPACtert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol
SMILESCC.CC.COCCO.Cc1cn(C(=O)OC(C)(C)C)c2cc(-c3cncs3)cc(C(=O)NC3CCCCC3)c12
InChIInChI=1S/C24H29N3O3S.C3H8O2.2C2H6/c1-15-13-27(23(29)30-24(2,3)4)19-11-16(20-12-25-14-31-20)10-18(21(15)19)22(28)26-17-8-6-5-7-9-17;1-5-3-2-4;2*1-2/h10-14,17H,5-9H2,1-4H3,(H,26,28);4H,2-3H2,1H3;2*1-2H3
InChIKeyIJGCZMWDAGNMAL-UHFFFAOYSA-N
MW575.82 g/mol
LogP7.60
Rot. Bonds5

About tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol

tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol (PubChem CID 156733657) has the molecular formula C31H49N3O5S and a molecular weight of 575.82 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol
PubChem CID156733657
Molecular FormulaC31H49N3O5S
Molecular Weight575.82 g/mol
Exact Mass575.34
IUPAC Nametert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol
SMILESCC.CC.COCCO.Cc1cn(C(=O)OC(C)(C)C)c2cc(-c3cncs3)cc(C(=O)NC3CCCCC3)c12
InChIInChI=1S/C24H29N3O3S.C3H8O2.2C2H6/c1-15-13-27(23(29)30-24(2,3)4)19-11-16(20-12-25-14-31-20)10-18(21(15)19)22(28)26-17-8-6-5-7-9-17;1-5-3-2-4;2*1-2/h10-14,17H,5-9H2,1-4H3,(H,26,28);4H,2-3H2,1H3;2*1-2H3
InChIKeyIJGCZMWDAGNMAL-UHFFFAOYSA-N
XLogP7.60
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.82
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol with MolForge

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Related Compounds

4-chloro-N-cyclohexyl-6-(1,3-thiazol-5-yl)pyridine-2-carboxamide;2-methoxyethanol
CID 156885898
N-cyclohexyl-5-(1,3-thiazol-5-yl)-1H-pyrazolo[3,4-c]pyridine-7-carboxamide;2-methoxyethanol
CID 155598600
N-cyclohexyl-4-methyl-6-(1,3-thiazol-5-yl)pyridine-2-carboxamide;methanol
CID 166481113
tert-butyl 4-[[4-(cyclohexylamino)-2-(2-hydroxyethylamino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 137399670
tert-butyl 4-[cyclopropyl-[4-(1,3-thiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 73388329
N-cyclohexyl-8-methyl-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide;2-methoxyethanol
CID 172566509
tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280606
N-cyclohexyl-2-(2-methoxyethylamino)pyrimidine-5-carboxamide
CID 109250278
N-cyclohexyl-4-hydroxy-1-(2-methoxyethyl)-6-oxopyridine-3-carboxamide
CID 67104862
tert-butyl 4-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47072487
tert-butyl 4-[[5-(cyclobutylcarbamoyl)-3-(methylcarbamoyl)-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
CID 135323903
N-cyclopropyl-4-[8-(3-methoxypropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
CID 67975867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol?
The IUPAC name of tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol (CID 156733657) is tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol.
What is the SMILES notation for tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol?
The canonical SMILES for tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol is CC.CC.COCCO.Cc1cn(C(=O)OC(C)(C)C)c2cc(-c3cncs3)cc(C(=O)NC3CCCCC3)c12.
What is the InChIKey of tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol?
The InChIKey is IJGCZMWDAGNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S.C3H8O2.2C2H6/c1-15-13-27(23(29)30-24(2,3)4)19-11-16(20-12-25-14-31-20)10-18(21(15)19)22(28)26-17-8-6-5-7-9-17;1-5-3-2-4;2*1-2/h10-14,17H,5-9H2,1-4H3,(H,26,28);4H,2-3H2,1H3;2*1-2H3.
What are the key properties of tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol?
tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol has a molecular weight of 575.82 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexylcarbamoyl)-3-methyl-6-(1,3-thiazol-5-yl)indole-1-carboxylate;ethane;2-methoxyethanol is sourced from PubChem (CID 156733657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).