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

C28H36N4O3S — CID 11962198

IUPAC5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(c3cncnc3)CC2)CC1
InChIInChI=1S/C28H36N4O3S/c1-19-7-9-21(10-8-19)27(33)32(22-11-13-31(14-12-22)23-16-29-18-30-17-23)24-15-25(36-26(24)28(34)35)20-5-3-2-4-6-20/h5,15-19,21-22H,2-4,6-14H2,1H3,(H,34,35)
InChIKeyYRXSLMCVIZCAFE-UHFFFAOYSA-N
MW508.69 g/mol
LogP6.02
Rot. Bonds6

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

5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 11962198) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID11962198
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Name5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(c3cncnc3)CC2)CC1
InChIInChI=1S/C28H36N4O3S/c1-19-7-9-21(10-8-19)27(33)32(22-11-13-31(14-12-22)23-16-29-18-30-17-23)24-15-25(36-26(24)28(34)35)20-5-3-2-4-6-20/h5,15-19,21-22H,2-4,6-14H2,1H3,(H,34,35)
InChIKeyYRXSLMCVIZCAFE-UHFFFAOYSA-N
XLogP6.02
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 56.02
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-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (CID 11962198) is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(c3cncnc3)CC2)CC1.
What is the InChIKey of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is YRXSLMCVIZCAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-19-7-9-21(10-8-19)27(33)32(22-11-13-31(14-12-22)23-16-29-18-30-17-23)24-15-25(36-26(24)28(34)35)20-5-3-2-4-6-20/h5,15-19,21-22H,2-4,6-14H2,1H3,(H,34,35).
What are the key properties of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 508.69 g/mol, XLogP of 6.02, 6 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-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 11962198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).