5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid

C26H34N4O3S — CID 70989024

IUPAC5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCCC(CC)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H34N4O3S/c1-3-18(4-2)24(31)30(20-11-15-29(16-12-20)26-27-13-8-14-28-26)21-17-22(34-23(21)25(32)33)19-9-6-5-7-10-19/h8-9,13-14,17-18,20H,3-7,10-12,15-16H2,1-2H3,(H,32,33)
InChIKeyOXCXECUXDXVIKA-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.63
Rot. Bonds8

About 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid

5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 70989024) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID70989024
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCCC(CC)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H34N4O3S/c1-3-18(4-2)24(31)30(20-11-15-29(16-12-20)26-27-13-8-14-28-26)21-17-22(34-23(21)25(32)33)19-9-6-5-7-10-19/h8-9,13-14,17-18,20H,3-7,10-12,15-16H2,1-2H3,(H,32,33)
InChIKeyOXCXECUXDXVIKA-UHFFFAOYSA-N
XLogP5.63
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (CID 70989024) is 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is CCC(CC)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is OXCXECUXDXVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-3-18(4-2)24(31)30(20-11-15-29(16-12-20)26-27-13-8-14-28-26)21-17-22(34-23(21)25(32)33)19-9-6-5-7-10-19/h8-9,13-14,17-18,20H,3-7,10-12,15-16H2,1-2H3,(H,32,33).
What are the key properties of 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 482.65 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-3-[2-ethylbutanoyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70989024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).