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

C28H36N4O3S — CID 11962239

IUPAC5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(CC1)C(=O)N(C2CCN(CC2)C3=NC=CC=N3)C4=C(SC(=C4)C5=CCCCC5)C(=O)O
InChIInChI=1S/C28H36N4O3S/c1-19-8-10-21(11-9-19)26(33)32(22-12-16-31(17-13-22)28-29-14-5-15-30-28)23-18-24(36-25(23)27(34)35)20-6-3-2-4-7-20/h5-6,14-15,18-19,21-22H,2-4,7-13,16-17H2,1H3,(H,34,35)
InChIKeyGDLYEIAVXRHMTA-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.90
Rot. Bonds6

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

5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 11962239) has the molecular formula C28H36N4O3S and a molecular weight of 508.70 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID11962239
Molecular FormulaC28H36N4O3S
Molecular Weight508.70 g/mol
Exact Mass508.25
IUPAC Name5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(CC1)C(=O)N(C2CCN(CC2)C3=NC=CC=N3)C4=C(SC(=C4)C5=CCCCC5)C(=O)O
InChIInChI=1S/C28H36N4O3S/c1-19-8-10-21(11-9-19)26(33)32(22-12-16-31(17-13-22)28-29-14-5-15-30-28)23-18-24(36-25(23)27(34)35)20-6-3-2-4-7-20/h5-6,14-15,18-19,21-22H,2-4,7-13,16-17H2,1H3,(H,34,35)
InChIKeyGDLYEIAVXRHMTA-UHFFFAOYSA-N
XLogP5.90
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity801

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (CID 11962239) is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is CC1CCC(CC1)C(=O)N(C2CCN(CC2)C3=NC=CC=N3)C4=C(SC(=C4)C5=CCCCC5)C(=O)O.
What is the InChIKey of 5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is GDLYEIAVXRHMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-19-8-10-21(11-9-19)26(33)32(22-12-16-31(17-13-22)28-29-14-5-15-30-28)23-18-24(36-25(23)27(34)35)20-6-3-2-4-7-20/h5-6,14-15,18-19,21-22H,2-4,7-13,16-17H2,1H3,(H,34,35).
What are the key properties of 5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 508.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 11962239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).