methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride

C24H28ClFN4O4S — CID 23138684

IUPACmethyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride
SMILESCOC(=O)Cn1ncnc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl
InChIInChI=1S/C24H27FN4O4S.ClH/c1-15(30)34-20-9-10-28(12-17(20)11-21-26-14-27-29(21)13-22(31)33-2)23(24(32)16-7-8-16)18-5-3-4-6-19(18)25;/h3-6,11,14,16,20,23H,7-10,12-13H2,1-2H3;1H/b17-11-;
InChIKeyCCMSMQAPDUJBGY-CULRIWENSA-N
MW523.03 g/mol
LogP3.47
Rot. Bonds8

About methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride

methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride (PubChem CID 23138684) has the molecular formula C24H28ClFN4O4S and a molecular weight of 523.03 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride
PubChem CID23138684
Molecular FormulaC24H28ClFN4O4S
Molecular Weight523.03 g/mol
Exact Mass522.15
IUPAC Namemethyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride
SMILESCOC(=O)Cn1ncnc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl
InChIInChI=1S/C24H27FN4O4S.ClH/c1-15(30)34-20-9-10-28(12-17(20)11-21-26-14-27-29(21)13-22(31)33-2)23(24(32)16-7-8-16)18-5-3-4-6-19(18)25;/h3-6,11,14,16,20,23H,7-10,12-13H2,1-2H3;1H/b17-11-;
InChIKeyCCMSMQAPDUJBGY-CULRIWENSA-N
XLogP3.47
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride (CID 23138684) is methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride is COC(=O)Cn1ncnc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.
What is the InChIKey of methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride?
The InChIKey is CCMSMQAPDUJBGY-CULRIWENSA-N. The full InChI is InChI=1S/C24H27FN4O4S.ClH/c1-15(30)34-20-9-10-28(12-17(20)11-21-26-14-27-29(21)13-22(31)33-2)23(24(32)16-7-8-16)18-5-3-4-6-19(18)25;/h3-6,11,14,16,20,23H,7-10,12-13H2,1-2H3;1H/b17-11-;.
What are the key properties of methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride?
methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride has a molecular weight of 523.03 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 23138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).