tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene

C55H105N5O5S — CID 157219697

IUPACtris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC(=O)NC(C)(C)C.CC(=O)NC(C)(C)C.CC(=O)NC(C)(C)C.CC(C)(C)NC(=O)Cc1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H17NO.3C6H13NO.C5H5N.C4H4O.C4H4S.6C2H6/c1-12(2,3)13-11(14)9-10-7-5-4-6-8-10;3*1-5(8)7-6(2,3)4;1-2-4-6-5-3-1;2*1-2-4-5-3-1;6*1-2/h4-8H,9H2,1-3H3,(H,13,14);3*1-4H3,(H,7,8);1-5H;2*1-4H;6*1-2H3
InChIKeyASVIWMUVTUGROP-UHFFFAOYSA-N
MW948.54 g/mol
LogP15.17
Rot. Bonds2

About tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene

tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene (PubChem CID 157219697) has the molecular formula C55H105N5O5S and a molecular weight of 948.54 g/mol. Its IUPAC name is tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene.

Molecular Properties

Compound Nametris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene
PubChem CID157219697
Molecular FormulaC55H105N5O5S
Molecular Weight948.54 g/mol
Exact Mass947.78
IUPAC Nametris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC(=O)NC(C)(C)C.CC(=O)NC(C)(C)C.CC(=O)NC(C)(C)C.CC(C)(C)NC(=O)Cc1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H17NO.3C6H13NO.C5H5N.C4H4O.C4H4S.6C2H6/c1-12(2,3)13-11(14)9-10-7-5-4-6-8-10;3*1-5(8)7-6(2,3)4;1-2-4-6-5-3-1;2*1-2-4-5-3-1;6*1-2/h4-8H,9H2,1-3H3,(H,13,14);3*1-4H3,(H,7,8);1-5H;2*1-4H;6*1-2H3
InChIKeyASVIWMUVTUGROP-UHFFFAOYSA-N
XLogP15.17
TPSA142.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.54
LogP ≤ 515.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Thiophene-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
CID 650746
Furan-2-carboxylic acid {[(cyclohexylcarbamoyl-pyridin-3-yl-methyl)-thiophen-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211853
N-(furan-2-ylmethyl)-2-phenyl-2-[pyridin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3216731
7-(6-ethoxy-3-pyridinyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56683912
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499431
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71499451
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide
CID 71499479
N-(furan-2-ylmethyl)-2-(3-methyl-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3216724
2-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-[pyridin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3216728
N-(furan-2-ylmethyl)-2-(4-methylphenyl)-2-[pyridin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3216729
Thiophene-2-carboxylic acid {[(cyclohexylcarbamoyl-pyridin-3-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211279
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834

Frequently Asked Questions

What is the IUPAC name of tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene?
The IUPAC name of tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene (CID 157219697) is tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene.
What is the SMILES notation for tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene?
The canonical SMILES for tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene is CC.CC.CC.CC.CC.CC.CC(=O)NC(C)(C)C.CC(=O)NC(C)(C)C.CC(=O)NC(C)(C)C.CC(C)(C)NC(=O)Cc1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene?
The InChIKey is ASVIWMUVTUGROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.3C6H13NO.C5H5N.C4H4O.C4H4S.6C2H6/c1-12(2,3)13-11(14)9-10-7-5-4-6-8-10;3*1-5(8)7-6(2,3)4;1-2-4-6-5-3-1;2*1-2-4-5-3-1;6*1-2/h4-8H,9H2,1-3H3,(H,13,14);3*1-4H3,(H,7,8);1-5H;2*1-4H;6*1-2H3.
What are the key properties of tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene?
tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene has a molecular weight of 948.54 g/mol, XLogP of 15.17, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene is sourced from PubChem (CID 157219697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).