N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide

C22H27N3O5S — CID 3334013

IUPACN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCN(C)c1cccc(OC2C=C(C(=O)NC(Cc3cccs3)C(N)=O)CC(O)C2O)c1
InChIInChI=1S/C22H27N3O5S/c1-25(2)14-5-3-6-15(11-14)30-19-10-13(9-18(26)20(19)27)22(29)24-17(21(23)28)12-16-7-4-8-31-16/h3-8,10-11,17-20,26-27H,9,12H2,1-2H3,(H2,23,28)(H,24,29)
InChIKeyKNIHBEYFTDEJTG-UHFFFAOYSA-N
MW445.54 g/mol
LogP0.83
Rot. Bonds8

About N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 3334013) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID3334013
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCN(C)c1cccc(OC2C=C(C(=O)NC(Cc3cccs3)C(N)=O)CC(O)C2O)c1
InChIInChI=1S/C22H27N3O5S/c1-25(2)14-5-3-6-15(11-14)30-19-10-13(9-18(26)20(19)27)22(29)24-17(21(23)28)12-16-7-4-8-31-16/h3-8,10-11,17-20,26-27H,9,12H2,1-2H3,(H2,23,28)(H,24,29)
InChIKeyKNIHBEYFTDEJTG-UHFFFAOYSA-N
XLogP0.83
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide (CID 3334013) is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide is CN(C)c1cccc(OC2C=C(C(=O)NC(Cc3cccs3)C(N)=O)CC(O)C2O)c1.
What is the InChIKey of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is KNIHBEYFTDEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-25(2)14-5-3-6-15(11-14)30-19-10-13(9-18(26)20(19)27)22(29)24-17(21(23)28)12-16-7-4-8-31-16/h3-8,10-11,17-20,26-27H,9,12H2,1-2H3,(H2,23,28)(H,24,29).
What are the key properties of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide?
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 3334013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).