ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane

C34H47FN4O3S2 — CID 154666804

IUPACethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane
SMILESCC.CC(C)Sn1cc(C(=O)NCC(=O)Nc2nc(-c3cc(F)cc(C(C)C)c3)cs2)c2ccccc21.CCCOCCC
InChIInChI=1S/C26H27FN4O2S2.C6H14O.C2H6/c1-15(2)17-9-18(11-19(27)10-17)22-14-34-26(29-22)30-24(32)12-28-25(33)21-13-31(35-16(3)4)23-8-6-5-7-20(21)23;1-3-5-7-6-4-2;1-2/h5-11,13-16H,12H2,1-4H3,(H,28,33)(H,29,30,32);3-6H2,1-2H3;1-2H3
InChIKeyCEDHXJYLECJALU-UHFFFAOYSA-N
MW642.91 g/mol
LogP9.15
Rot. Bonds12

About ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane

ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane (PubChem CID 154666804) has the molecular formula C34H47FN4O3S2 and a molecular weight of 642.91 g/mol. Its IUPAC name is ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane.

Molecular Properties

Compound Nameethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane
PubChem CID154666804
Molecular FormulaC34H47FN4O3S2
Molecular Weight642.91 g/mol
Exact Mass642.31
IUPAC Nameethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane
SMILESCC.CC(C)Sn1cc(C(=O)NCC(=O)Nc2nc(-c3cc(F)cc(C(C)C)c3)cs2)c2ccccc21.CCCOCCC
InChIInChI=1S/C26H27FN4O2S2.C6H14O.C2H6/c1-15(2)17-9-18(11-19(27)10-17)22-14-34-26(29-22)30-24(32)12-28-25(33)21-13-31(35-16(3)4)23-8-6-5-7-20(21)23;1-3-5-7-6-4-2;1-2/h5-11,13-16H,12H2,1-4H3,(H,28,33)(H,29,30,32);3-6H2,1-2H3;1-2H3
InChIKeyCEDHXJYLECJALU-UHFFFAOYSA-N
XLogP9.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane with MolForge

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Related Compounds

N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide
CID 167017546
N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide
CID 167017587
4-fluoro-N-[2-[[4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 36539746
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 24597218
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409
CID 154668415
CID 154668415
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
2-(2-methoxyethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119670239
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 9457624

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane?
The IUPAC name of ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane (CID 154666804) is ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane.
What is the SMILES notation for ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane?
The canonical SMILES for ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane is CC.CC(C)Sn1cc(C(=O)NCC(=O)Nc2nc(-c3cc(F)cc(C(C)C)c3)cs2)c2ccccc21.CCCOCCC.
What is the InChIKey of ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane?
The InChIKey is CEDHXJYLECJALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S2.C6H14O.C2H6/c1-15(2)17-9-18(11-19(27)10-17)22-14-34-26(29-22)30-24(32)12-28-25(33)21-13-31(35-16(3)4)23-8-6-5-7-20(21)23;1-3-5-7-6-4-2;1-2/h5-11,13-16H,12H2,1-4H3,(H,28,33)(H,29,30,32);3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane?
ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane has a molecular weight of 642.91 g/mol, XLogP of 9.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane is sourced from PubChem (CID 154666804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).