methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate

C26H40N2O3S — CID 89468640

IUPACmethyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
SMILESCCC(CCC(C)C)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCNCC1
InChIInChI=1S/C26H40N2O3S/c1-5-19(12-11-18(2)3)25(29)28(21-13-15-27-16-14-21)22-17-23(20-9-7-6-8-10-20)32-24(22)26(30)31-4/h9,17-19,21,27H,5-8,10-16H2,1-4H3
InChIKeyBDYIUBKFKZHOSI-UHFFFAOYSA-N
MW460.68 g/mol
LogP6.04
Rot. Bonds9

About methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate

methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate (PubChem CID 89468640) has the molecular formula C26H40N2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
PubChem CID89468640
Molecular FormulaC26H40N2O3S
Molecular Weight460.68 g/mol
Exact Mass460.28
IUPAC Namemethyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
SMILESCCC(CCC(C)C)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCNCC1
InChIInChI=1S/C26H40N2O3S/c1-5-19(12-11-18(2)3)25(29)28(21-13-15-27-16-14-21)22-17-23(20-9-7-6-8-10-20)32-24(22)26(30)31-4/h9,17-19,21,27H,5-8,10-16H2,1-4H3
InChIKeyBDYIUBKFKZHOSI-UHFFFAOYSA-N
XLogP6.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 143324720
3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid
CID 67475625
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene
CID 143324635
propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
CID 67278510
methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate
CID 143324689
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate;propane
CID 143324688
5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 159437183

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate (CID 89468640) is methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate is CCC(CCC(C)C)C(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCNCC1.
What is the InChIKey of methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate?
The InChIKey is BDYIUBKFKZHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3S/c1-5-19(12-11-18(2)3)25(29)28(21-13-15-27-16-14-21)22-17-23(20-9-7-6-8-10-20)32-24(22)26(30)31-4/h9,17-19,21,27H,5-8,10-16H2,1-4H3.
What are the key properties of methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate?
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate has a molecular weight of 460.68 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate is sourced from PubChem (CID 89468640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).