ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate

C31H44N4O3S — CID 143324648

IUPACethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
SMILESCC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(c2cncnc2)CC1
InChIInChI=1S/C29H38N4O3S.C2H6/c1-20-8-10-22(11-9-20)28(34)33(23-12-14-32(15-13-23)24-17-30-19-31-18-24)25-16-26(21-6-4-3-5-7-21)37-27(25)29(35)36-2;1-2/h6,16-20,22-23H,3-5,7-15H2,1-2H3;1-2H3
InChIKeySPQBFYHCLVHYPV-UHFFFAOYSA-N
MW552.79 g/mol
LogP7.14
Rot. Bonds6

About ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate

ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate (PubChem CID 143324648) has the molecular formula C31H44N4O3S and a molecular weight of 552.79 g/mol. Its IUPAC name is ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
PubChem CID143324648
Molecular FormulaC31H44N4O3S
Molecular Weight552.79 g/mol
Exact Mass552.31
IUPAC Nameethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
SMILESCC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(c2cncnc2)CC1
InChIInChI=1S/C29H38N4O3S.C2H6/c1-20-8-10-22(11-9-20)28(34)33(23-12-14-32(15-13-23)24-17-30-19-31-18-24)25-16-26(21-6-4-3-5-7-21)37-27(25)29(35)36-2;1-2/h6,16-20,22-23H,3-5,7-15H2,1-2H3;1-2H3
InChIKeySPQBFYHCLVHYPV-UHFFFAOYSA-N
XLogP7.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 57945274
5-Tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803436
5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 11962198
5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 11962239
Methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate
CID 46216171
5-(3,3-Dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 50905070
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 50905298
Methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate
CID 57405708
Methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino]-2-thiophenecarboxylate
CID 57703602
Methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
CID 57795372
Methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
CID 57795391
Methyl 5-(6-amino-3-pyridinyl)-3-[[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino]-2-thiophenecarboxylate
CID 57945221

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate (CID 143324648) is ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate is CC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(c2cncnc2)CC1.
What is the InChIKey of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The InChIKey is SPQBFYHCLVHYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S.C2H6/c1-20-8-10-22(11-9-20)28(34)33(23-12-14-32(15-13-23)24-17-30-19-31-18-24)25-16-26(21-6-4-3-5-7-21)37-27(25)29(35)36-2;1-2/h6,16-20,22-23H,3-5,7-15H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate has a molecular weight of 552.79 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 143324648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).