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

C31H44N4O3S — CID 143324573

IUPAC5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(c3ncccn3)CC2)CC1.CCC
InChIInChI=1S/C28H36N4O3S.C3H8/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;1-3-2/h5-6,14-15,18-19,21-22H,2-4,7-13,16-17H2,1H3,(H,34,35);3H2,1-2H3
InChIKeyMLADZPBSDLITEI-UHFFFAOYSA-N
MW552.79 g/mol
LogP7.44
Rot. Bonds6

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

5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane (PubChem CID 143324573) has the molecular formula C31H44N4O3S and a molecular weight of 552.79 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane
PubChem CID143324573
Molecular FormulaC31H44N4O3S
Molecular Weight552.79 g/mol
Exact Mass552.31
IUPAC Name5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(c3ncccn3)CC2)CC1.CCC
InChIInChI=1S/C28H36N4O3S.C3H8/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;1-3-2/h5-6,14-15,18-19,21-22H,2-4,7-13,16-17H2,1H3,(H,34,35);3H2,1-2H3
InChIKeyMLADZPBSDLITEI-UHFFFAOYSA-N
XLogP7.44
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,3-Dimethyl-but-1-ynyl)-3-{(4-methyl-cyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)-piperidin-4-yl]-amino}-thiophene-2-carboxylic acid
CID 58355826
5-[6-[(4-Fluorobenzoyl)amino]-5-methyl-3-pyridyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 25024297
5-[6-[(4-Fluorobenzoyl)amino]-3-pyridyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 25026873
3-[[4-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 50907837
3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
CID 67208713
3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
CID 67208740
4-[(3-Fluorobenzoyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 68393734
5-Tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803436
2-Thiophenecarboxylic acid, 3-[[(4-methylcyclohexyl)carbonyl]-4-pyridinylamino]-5-phenyl-
CID 16074989
3-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25025282
3-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[6-(pyridine-2-carbonylamino)-3-pyridyl]thiophene-2-carboxylic acid
CID 25026681
3-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridyl]thiophene-2-carboxylic acid
CID 25026872

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;propane?
The IUPAC name of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane (CID 143324573) is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane.
What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane?
The canonical SMILES for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane is CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(c3ncccn3)CC2)CC1.CCC.
What is the InChIKey of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane?
The InChIKey is MLADZPBSDLITEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S.C3H8/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;1-3-2/h5-6,14-15,18-19,21-22H,2-4,7-13,16-17H2,1H3,(H,34,35);3H2,1-2H3.
What are the key properties of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane?
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane has a molecular weight of 552.79 g/mol, XLogP of 7.44, 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-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;propane is sourced from PubChem (CID 143324573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).