cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride

C33H45ClN2O5S — CID 10100367

IUPACcyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)OCOC(=O)C2CCCCC2)C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C33H44N2O5S.ClH/c1-23-13-15-25(16-14-23)31(36)35(27-17-19-34(2)20-18-27)28-21-29(24-9-5-3-6-10-24)41-30(28)33(38)40-22-39-32(37)26-11-7-4-8-12-26;/h3,5-6,9-10,21,23,25-27H,4,7-8,11-20,22H2,1-2H3;1H
InChIKeyFNSSENZZAYJBHX-UHFFFAOYSA-N
MW617.25 g/mol
LogP7.33
Rot. Bonds8

About cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride

cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride (PubChem CID 10100367) has the molecular formula C33H45ClN2O5S and a molecular weight of 617.25 g/mol. Its IUPAC name is cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namecyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
PubChem CID10100367
Molecular FormulaC33H45ClN2O5S
Molecular Weight617.25 g/mol
Exact Mass616.27
IUPAC Namecyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)OCOC(=O)C2CCCCC2)C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C33H44N2O5S.ClH/c1-23-13-15-25(16-14-23)31(36)35(27-17-19-34(2)20-18-27)28-21-29(24-9-5-3-6-10-24)41-30(28)33(38)40-22-39-32(37)26-11-7-4-8-12-26;/h3,5-6,9-10,21,23,25-27H,4,7-8,11-20,22H2,1-2H3;1H
InChIKeyFNSSENZZAYJBHX-UHFFFAOYSA-N
XLogP7.33
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.25
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride (CID 10100367) is cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)OCOC(=O)C2CCCCC2)C2CCN(C)CC2)CC1.Cl.
What is the InChIKey of cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
The InChIKey is FNSSENZZAYJBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5S.ClH/c1-23-13-15-25(16-14-23)31(36)35(27-17-19-34(2)20-18-27)28-21-29(24-9-5-3-6-10-24)41-30(28)33(38)40-22-39-32(37)26-11-7-4-8-12-26;/h3,5-6,9-10,21,23,25-27H,4,7-8,11-20,22H2,1-2H3;1H.
What are the key properties of cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride has a molecular weight of 617.25 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 10100367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).