ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride

C24H31ClFN5O3S — CID 23138591

IUPACethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl
InChIInChI=1S/C24H30FN5O3S.ClH/c1-2-33-22(31)8-5-12-30-27-21(26-28-30)14-17-15-29(13-11-20(17)34)23(24(32)16-9-10-16)18-6-3-4-7-19(18)25;/h3-4,6-7,14,16,20,23,34H,2,5,8-13,15H2,1H3;1H/b17-14+;
InChIKeyPDBBSYHOAUCWAJ-KLSJZZFUSA-N
MW524.06 g/mol
LogP3.69
Rot. Bonds10

About ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride

ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride (PubChem CID 23138591) has the molecular formula C24H31ClFN5O3S and a molecular weight of 524.06 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride
PubChem CID23138591
Molecular FormulaC24H31ClFN5O3S
Molecular Weight524.06 g/mol
Exact Mass523.18
IUPAC Nameethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl
InChIInChI=1S/C24H30FN5O3S.ClH/c1-2-33-22(31)8-5-12-30-27-21(26-28-30)14-17-15-29(13-11-20(17)34)23(24(32)16-9-10-16)18-6-3-4-7-19(18)25;/h3-4,6-7,14,16,20,23,34H,2,5,8-13,15H2,1H3;1H/b17-14+;
InChIKeyPDBBSYHOAUCWAJ-KLSJZZFUSA-N
XLogP3.69
TPSA90.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride (CID 23138591) is ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride is CCOC(=O)CCCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl.
What is the InChIKey of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?
The InChIKey is PDBBSYHOAUCWAJ-KLSJZZFUSA-N. The full InChI is InChI=1S/C24H30FN5O3S.ClH/c1-2-33-22(31)8-5-12-30-27-21(26-28-30)14-17-15-29(13-11-20(17)34)23(24(32)16-9-10-16)18-6-3-4-7-19(18)25;/h3-4,6-7,14,16,20,23,34H,2,5,8-13,15H2,1H3;1H/b17-14+;.
What are the key properties of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?
ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride has a molecular weight of 524.06 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride is sourced from PubChem (CID 23138591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).